BhP_4OMe_4Br

JOB |

Atomic coordinates [Å]

39
BhP_4OMe_4Br_Par
C	-3.192525	-1.977239	1.448317
C	-2.214333	-1.032899	1.674299
C	-1.807145	-0.166571	0.656805
C	-2.409984	-0.270302	-0.587854
C	-3.401933	-1.214698	-0.832262
C	-3.797121	-2.077795	0.189068
H	-3.513543	-2.651277	2.232337
H	-1.752362	-0.971445	2.654342
H	-2.116471	0.385645	-1.401329
H	-3.853732	-1.266997	-1.812575
C	-0.683056	0.802375	0.940309
C	-0.192325	2.481825	-0.848184
C	-2.005069	2.825121	0.586129
C	-0.487066	3.641752	-1.537629
H	0.640131	1.841289	-1.100830
C	-2.339416	3.992570	-0.057172
H	-2.568319	2.427138	1.419609
C	-1.569812	4.410555	-1.139230
H	0.135054	3.929228	-2.374201
H	-3.192531	4.562140	0.285294
H	-1.814981	5.326072	-1.663583
C	0.710782	0.285052	0.664058
C	1.791314	0.876441	1.318343
C	0.943424	-0.754630	-0.230044
C	3.087420	0.452273	1.073987
H	1.622300	1.675762	2.033370
C	2.238526	-1.188381	-0.483237
H	0.112662	-1.244114	-0.722675
C	3.302823	-0.579098	0.166537
H	3.924531	0.907623	1.586648
H	2.420054	-2.001166	-1.174173
N	-0.943367	2.097127	0.192221
O	-4.743742	-3.025478	0.065511
H	-0.728444	1.097191	1.990321
C	-5.385307	-3.179936	-1.194440
H	-6.096222	-3.992502	-1.069136
H	-5.919348	-2.268365	-1.476277
H	-4.662978	-3.443691	-1.971664
Br	5.055768	-1.163527	-0.171268

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H7	1.082620
C1	C6	1.400484
C1	C2	1.378298
C2	H8	1.085209
C2	C3	1.397004
C3	C4	1.386849
C3	C11	1.510896
C4	C5	1.391252
C4	H9	1.085430
C5	C6	1.394355
C5	H10	1.080681
C6	O33	1.345162
C11	C22	1.512191
C11	N32	1.517821
C11	H34	1.091559
C12	N32	1.339589
C12	C14	1.381172
C12	H15	1.080324
C13	H17	1.081818
C13	C16	1.374249
C13	N32	1.346235
C14	H19	1.081447
C14	C18	1.386405
C16	H20	1.081433
C16	C18	1.392067
C18	H21	1.083155
C22	C23	1.394769
C22	C24	1.390856
C23	H26	1.085699
C23	C25	1.385467
C24	C27	1.389077
C24	H28	1.082795
C25	C29	1.390536
C25	H30	1.082090
C27	H31	1.082111
C27	C29	1.387862
C29	Br39	1.878426
O33	C35	1.422301
C35	H36	1.086906
C35	H38	1.093345
C35	H37	1.093432

Total SCF energy

	Value	Units
Total Energy	-3438.67631462366853	Eh
Nuclear Repulsion	2030.71811311499550	Eh
Electronic Energy	-5469.39442701217195	Eh
One Electron Energy	-8767.74483697018877	Eh
Two Electron Energy	3298.35040995801728	Eh
Potential Energy	-6870.02813031265214	Eh
Kinetic Energy	3431.35181568898406	Eh
Virial Ratio	2.00213458115871

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-74.160929549	71.088926378	-3.072003172
y	15.185823203	-11.535469126	3.650354077
z	-0.986532433	0.291027844	-0.695504589
μ [Debye]			12.255055730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3438.67631462	Eh
Dispersion correction	-0.10316957	Eh
Final Single Point Energy	-3438.77949063	Eh
Nuclear Repulsion	2030.71811311	Eh

JOB |

Atomic coordinates [Å]

39
BhP_4OMe_4Br_Par
C	-3.192525	-1.977239	1.448317
C	-2.214333	-1.032899	1.674299
C	-1.807145	-0.166571	0.656805
C	-2.409984	-0.270302	-0.587854
C	-3.401933	-1.214698	-0.832262
C	-3.797121	-2.077795	0.189068
H	-3.513543	-2.651277	2.232337
H	-1.752362	-0.971445	2.654342
H	-2.116471	0.385645	-1.401329
H	-3.853732	-1.266997	-1.812575
C	-0.683056	0.802375	0.940309
C	-0.192325	2.481825	-0.848184
C	-2.005069	2.825121	0.586129
C	-0.487066	3.641752	-1.537629
H	0.640131	1.841289	-1.100830
C	-2.339416	3.992570	-0.057172
H	-2.568319	2.427138	1.419609
C	-1.569812	4.410555	-1.139230
H	0.135054	3.929228	-2.374201
H	-3.192531	4.562140	0.285294
H	-1.814981	5.326072	-1.663583
C	0.710782	0.285052	0.664058
C	1.791314	0.876441	1.318343
C	0.943424	-0.754630	-0.230044
C	3.087420	0.452273	1.073987
H	1.622300	1.675762	2.033370
C	2.238526	-1.188381	-0.483237
H	0.112662	-1.244114	-0.722675
C	3.302823	-0.579098	0.166537
H	3.924531	0.907623	1.586648
H	2.420054	-2.001166	-1.174173
N	-0.943367	2.097127	0.192221
O	-4.743742	-3.025478	0.065511
H	-0.728444	1.097191	1.990321
C	-5.385307	-3.179936	-1.194440
H	-6.096222	-3.992502	-1.069136
H	-5.919348	-2.268365	-1.476277
H	-4.662978	-3.443691	-1.971664
Br	5.055768	-1.163527	-0.171268

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H7	1.082620
C1	C6	1.400484
C1	C2	1.378298
C2	H8	1.085209
C2	C3	1.397004
C3	C4	1.386849
C3	C11	1.510896
C4	C5	1.391252
C4	H9	1.085430
C5	C6	1.394355
C5	H10	1.080681
C6	O33	1.345162
C11	C22	1.512191
C11	N32	1.517821
C11	H34	1.091559
C12	N32	1.339589
C12	C14	1.381172
C12	H15	1.080324
C13	H17	1.081818
C13	C16	1.374249
C13	N32	1.346235
C14	H19	1.081447
C14	C18	1.386405
C16	H20	1.081433
C16	C18	1.392067
C18	H21	1.083155
C22	C23	1.394769
C22	C24	1.390856
C23	H26	1.085699
C23	C25	1.385467
C24	C27	1.389077
C24	H28	1.082795
C25	C29	1.390536
C25	H30	1.082090
C27	H31	1.082111
C27	C29	1.387862
C29	Br39	1.878426
O33	C35	1.422301
C35	H36	1.086906
C35	H38	1.093345
C35	H37	1.093432

Total SCF energy

	Value	Units
Total Energy	-3438.67632043034246	Eh
Nuclear Repulsion	2030.66490333087177	Eh
Electronic Energy	-5469.34122693365134	Eh
One Electron Energy	-8767.63190278950424	Eh
Two Electron Energy	3298.29067585585290	Eh
Potential Energy	-6870.04218605244751	Eh
Kinetic Energy	3431.36586562210505	Eh
Virial Ratio	2.00213047955086

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-74.160929549	71.088906266	-3.072023283
y	15.185823203	-11.535468816	3.650354387
z	-0.986532433	0.291021628	-0.695510805
μ [Debye]			12.255091178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3438.67632043	Eh
Dispersion correction	-0.10316957	Eh
Final Single Point Energy	-3438.77949	Eh
Nuclear Repulsion	2030.66490333	Eh
Zero point vibrational energy	0.31846188	Eh


Total enthalpy	-3438.44138498	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02812876	Eh
Rotational entropy	0.01705396	Eh
Translational entropy	0.02066658	Eh
Final entropy	0.0658493	Eh
Final Gibbs free energy	-3438.50723428	Eh

JOB |

Atomic coordinates [Å]

39
BhP_4OMe_4Br_Par
C	-3.192525	-1.977239	1.448317
C	-2.214333	-1.032899	1.674299
C	-1.807145	-0.166571	0.656805
C	-2.409984	-0.270302	-0.587854
C	-3.401933	-1.214698	-0.832262
C	-3.797121	-2.077795	0.189068
H	-3.513543	-2.651277	2.232337
H	-1.752362	-0.971445	2.654342
H	-2.116471	0.385645	-1.401329
H	-3.853732	-1.266997	-1.812575
C	-0.683056	0.802375	0.940309
C	-0.192325	2.481825	-0.848184
C	-2.005069	2.825121	0.586129
C	-0.487066	3.641752	-1.537629
H	0.640131	1.841289	-1.100830
C	-2.339416	3.992570	-0.057172
H	-2.568319	2.427138	1.419609
C	-1.569812	4.410555	-1.139230
H	0.135054	3.929228	-2.374201
H	-3.192531	4.562140	0.285294
H	-1.814981	5.326072	-1.663583
C	0.710782	0.285052	0.664058
C	1.791314	0.876441	1.318343
C	0.943424	-0.754630	-0.230044
C	3.087420	0.452273	1.073987
H	1.622300	1.675762	2.033370
C	2.238526	-1.188381	-0.483237
H	0.112662	-1.244114	-0.722675
C	3.302823	-0.579098	0.166537
H	3.924531	0.907623	1.586648
H	2.420054	-2.001166	-1.174173
N	-0.943367	2.097127	0.192221
O	-4.743742	-3.025478	0.065511
H	-0.728444	1.097191	1.990321
C	-5.385307	-3.179936	-1.194440
H	-6.096222	-3.992502	-1.069136
H	-5.919348	-2.268365	-1.476277
H	-4.662978	-3.443691	-1.971664
Br	5.055768	-1.163527	-0.171268

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H7	1.082620
C1	C6	1.400484
C1	C2	1.378298
C2	H8	1.085209
C2	C3	1.397004
C3	C4	1.386849
C3	C11	1.510896
C4	C5	1.391252
C4	H9	1.085430
C5	C6	1.394355
C5	H10	1.080681
C6	O33	1.345162
C11	C22	1.512191
C11	N32	1.517821
C11	H34	1.091559
C12	N32	1.339589
C12	C14	1.381172
C12	H15	1.080324
C13	H17	1.081818
C13	C16	1.374249
C13	N32	1.346235
C14	H19	1.081447
C14	C18	1.386405
C16	H20	1.081433
C16	C18	1.392067
C18	H21	1.083155
C22	C23	1.394769
C22	C24	1.390856
C23	H26	1.085699
C23	C25	1.385467
C24	C27	1.389077
C24	H28	1.082795
C25	C29	1.390536
C25	H30	1.082090
C27	H31	1.082111
C27	C29	1.387862
C29	Br39	1.878426
O33	C35	1.422301
C35	H36	1.086906
C35	H38	1.093345
C35	H37	1.093432

Total SCF energy

	Value	Units
Total Energy	-3431.21336216888130	Eh
Nuclear Repulsion	2030.66490333087177	Eh
Electronic Energy	-5461.87826549975307	Eh
One Electron Energy	-8766.00226631199803	Eh
Two Electron Energy	3304.12400081224496	Eh
Potential Energy	-6861.52994664495691	Eh
Kinetic Energy	3430.31658447607560	Eh
Virial Ratio	2.00026142709302
CCSD Energy	-3434.96861778	Eh
CCSD(T) Energy	-3435.15051329
T1 diagnostic	0.010395636

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-74.160929549	71.061190232	-3.099739318
y	15.185823203	-11.388933446	3.796889757
z	-0.986532433	0.279393032	-0.707139400
μ [Debye]			12.587624724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3431.21336217	Eh
Final Single Point Energy	-3435.15051329	Eh
Nuclear Repulsion	2030.66490333	Eh
CCSD Energy	-3434.96861778	Eh
CCSD(T) Energy	-3435.15051329

Report data

This HTML file

Title:	BhP_4OMe_4Br_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501272
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C19H17BrNO
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point Minimum
Method:
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results