BhP_4Ph_4Me

JOB |

Atomic coordinates [Å]

37
BhP_4Ph_4Me_Frag
C	-1.846675	-1.591301	-0.129397
C	-0.517166	-1.921030	-0.068484
C	0.475528	-0.925960	0.128138
C	0.046712	0.408637	0.349314
C	-1.285894	0.723730	0.317830
C	-2.262128	-0.260219	0.056955
H	-2.587311	-2.365384	-0.279624
H	-0.209765	-2.953628	-0.191668
H	0.768012	1.173900	0.599375
H	-1.597091	1.746343	0.485415
C	1.817002	-1.339485	0.123773
C	3.012127	-0.593095	0.008611
C	4.212984	-1.226169	0.403151
C	3.085346	0.724890	-0.504414
C	5.411888	-0.549956	0.368486
H	4.177928	-2.247980	0.764561
C	4.290906	1.378234	-0.561003
H	2.203213	1.196776	-0.914333
C	5.471503	0.762882	-0.109702
H	6.319452	-1.039409	0.699994
H	4.342485	2.378172	-0.975875
C	-3.689252	0.092969	0.008657
C	-4.199449	1.112118	0.819570
C	-4.555921	-0.588615	-0.852224
C	-5.546049	1.434667	0.775900
H	-3.550719	1.630672	1.515206
C	-5.898327	-0.250920	-0.907562
H	-4.173355	-1.361744	-1.507793
C	-6.396320	0.757565	-0.090680
H	-5.934555	2.212867	1.421254
H	-6.557262	-0.772821	-1.590516
H	-7.447759	1.015640	-0.129029
C	6.773442	1.499724	-0.185528
H	7.050113	1.658967	-1.231109
H	6.683418	2.484403	0.277529
H	7.577255	0.951631	0.303158
H	1.962274	-2.413245	0.227058

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	1.081811
C1	C2	1.371140
C1	C6	1.406808
C2	H8	1.084402
C2	C3	1.419248
C3	C4	1.419137
C3	C11	1.403772
C4	H9	1.080940
C4	C5	1.369713
C5	H10	1.081973
C5	C6	1.410406
C6	C22	1.470972
C11	H37	1.088454
C11	C12	1.413748
C12	C14	1.416206
C12	C13	1.413684
C13	C15	1.376894
C13	H16	1.084409
C14	C17	1.372383
C14	H18	1.081142
C15	C19	1.398485
C15	H20	1.083113
C17	C19	1.405752
C17	H21	1.083815
C19	C33	1.497909
C22	C23	1.398766
C22	C24	1.398852
C23	C25	1.385380
C23	H26	1.083355
C24	H28	1.083446
C24	C27	1.385335
C25	H30	1.083058
C25	C29	1.390104
C27	H31	1.083052
C27	C29	1.390085
C29	H32	1.083327
C33	H35	1.091842
C33	H36	1.088731
C33	H34	1.093227

Total SCF energy

	Value	Units
Total Energy	-772.68618877626750	Eh
Nuclear Repulsion	1288.14755599816294	Eh
Electronic Energy	-2060.83374634315896	Eh
One Electron Energy	-3579.98434472860936	Eh
Two Electron Energy	1519.15059838545062	Eh
Potential Energy	-1541.91196504335721	Eh
Kinetic Energy	769.22577626708971	Eh
Virial Ratio	2.00449856546146

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.095205443	-7.027919989	2.067285454
y	3.147111359	-3.439003041	-0.291891681
z	-0.424787834	0.431508174	0.006720341
μ [Debye]			5.306769655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-772.68618878	Eh
Dispersion correction	-0.09150987	Eh
Final Single Point Energy	-772.77775572	Eh
Nuclear Repulsion	1288.147556	Eh

JOB |

Atomic coordinates [Å]

37
BhP_4Ph_4Me_Frag
C	-1.846675	-1.591301	-0.129397
C	-0.517166	-1.921030	-0.068484
C	0.475528	-0.925960	0.128138
C	0.046712	0.408637	0.349314
C	-1.285894	0.723730	0.317830
C	-2.262128	-0.260219	0.056955
H	-2.587311	-2.365384	-0.279624
H	-0.209765	-2.953628	-0.191668
H	0.768012	1.173900	0.599375
H	-1.597091	1.746343	0.485415
C	1.817002	-1.339485	0.123773
C	3.012127	-0.593095	0.008611
C	4.212984	-1.226169	0.403151
C	3.085346	0.724890	-0.504414
C	5.411888	-0.549956	0.368486
H	4.177928	-2.247980	0.764561
C	4.290906	1.378234	-0.561003
H	2.203213	1.196776	-0.914333
C	5.471503	0.762882	-0.109702
H	6.319452	-1.039409	0.699994
H	4.342485	2.378172	-0.975875
C	-3.689252	0.092969	0.008657
C	-4.199449	1.112118	0.819570
C	-4.555921	-0.588615	-0.852224
C	-5.546049	1.434667	0.775900
H	-3.550719	1.630672	1.515206
C	-5.898327	-0.250920	-0.907562
H	-4.173355	-1.361744	-1.507793
C	-6.396320	0.757565	-0.090680
H	-5.934555	2.212867	1.421254
H	-6.557262	-0.772821	-1.590516
H	-7.447759	1.015640	-0.129029
C	6.773442	1.499724	-0.185528
H	7.050113	1.658967	-1.231109
H	6.683418	2.484403	0.277529
H	7.577255	0.951631	0.303158
H	1.962274	-2.413245	0.227058

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	1.081811
C1	C2	1.371140
C1	C6	1.406808
C2	H8	1.084402
C2	C3	1.419248
C3	C4	1.419137
C3	C11	1.403772
C4	H9	1.080940
C4	C5	1.369713
C5	H10	1.081973
C5	C6	1.410406
C6	C22	1.470972
C11	H37	1.088454
C11	C12	1.413748
C12	C14	1.416206
C12	C13	1.413684
C13	C15	1.376894
C13	H16	1.084409
C14	C17	1.372383
C14	H18	1.081142
C15	C19	1.398485
C15	H20	1.083113
C17	C19	1.405752
C17	H21	1.083815
C19	C33	1.497909
C22	C23	1.398766
C22	C24	1.398852
C23	C25	1.385380
C23	H26	1.083355
C24	H28	1.083446
C24	C27	1.385335
C25	H30	1.083058
C25	C29	1.390104
C27	H31	1.083052
C27	C29	1.390085
C29	H32	1.083327
C33	H35	1.091842
C33	H36	1.088731
C33	H34	1.093227

Total SCF energy

	Value	Units
Total Energy	-772.68624580918015	Eh
Nuclear Repulsion	1287.79493417604522	Eh
Electronic Energy	-2060.48117946987622	Eh
One Electron Energy	-3579.27447897093998	Eh
Two Electron Energy	1518.79329950106376	Eh
Potential Energy	-1541.92358415872923	Eh
Kinetic Energy	769.23733834954896	Eh
Virial Ratio	2.00448354140873

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.095205443	-7.027921050	2.067284393
y	3.147111359	-3.439011422	-0.291900063
z	-0.424787834	0.431515619	0.006727785
μ [Debye]			5.306770023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-772.68624581	Eh
Dispersion correction	-0.09150987	Eh
Final Single Point Energy	-772.77775568	Eh
Nuclear Repulsion	1287.79493418	Eh
Zero point vibrational energy	0.31070837	Eh


Total enthalpy	-772.44969466	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02411816	Eh
Rotational entropy	0.01627359	Eh
Translational entropy	0.02021003	Eh
Final entropy	0.06060179	Eh
Final Gibbs free energy	-772.51029644	Eh

JOB |

Atomic coordinates [Å]

37
BhP_4Ph_4Me_Frag
C	-1.846675	-1.591301	-0.129397
C	-0.517166	-1.921030	-0.068484
C	0.475528	-0.925960	0.128138
C	0.046712	0.408637	0.349314
C	-1.285894	0.723730	0.317830
C	-2.262128	-0.260219	0.056955
H	-2.587311	-2.365384	-0.279624
H	-0.209765	-2.953628	-0.191668
H	0.768012	1.173900	0.599375
H	-1.597091	1.746343	0.485415
C	1.817002	-1.339485	0.123773
C	3.012127	-0.593095	0.008611
C	4.212984	-1.226169	0.403151
C	3.085346	0.724890	-0.504414
C	5.411888	-0.549956	0.368486
H	4.177928	-2.247980	0.764561
C	4.290906	1.378234	-0.561003
H	2.203213	1.196776	-0.914333
C	5.471503	0.762882	-0.109702
H	6.319452	-1.039409	0.699994
H	4.342485	2.378172	-0.975875
C	-3.689252	0.092969	0.008657
C	-4.199449	1.112118	0.819570
C	-4.555921	-0.588615	-0.852224
C	-5.546049	1.434667	0.775900
H	-3.550719	1.630672	1.515206
C	-5.898327	-0.250920	-0.907562
H	-4.173355	-1.361744	-1.507793
C	-6.396320	0.757565	-0.090680
H	-5.934555	2.212867	1.421254
H	-6.557262	-0.772821	-1.590516
H	-7.447759	1.015640	-0.129029
C	6.773442	1.499724	-0.185528
H	7.050113	1.658967	-1.231109
H	6.683418	2.484403	0.277529
H	7.577255	0.951631	0.303158
H	1.962274	-2.413245	0.227058

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	1.081811
C1	C2	1.371140
C1	C6	1.406808
C2	H8	1.084402
C2	C3	1.419248
C3	C4	1.419137
C3	C11	1.403772
C4	H9	1.080940
C4	C5	1.369713
C5	H10	1.081973
C5	C6	1.410406
C6	C22	1.470972
C11	H37	1.088454
C11	C12	1.413748
C12	C14	1.416206
C12	C13	1.413684
C13	C15	1.376894
C13	H16	1.084409
C14	C17	1.372383
C14	H18	1.081142
C15	C19	1.398485
C15	H20	1.083113
C17	C19	1.405752
C17	H21	1.083815
C19	C33	1.497909
C22	C23	1.398766
C22	C24	1.398852
C23	C25	1.385380
C23	H26	1.083355
C24	H28	1.083446
C24	C27	1.385335
C25	H30	1.083058
C25	C29	1.390104
C27	H31	1.083052
C27	C29	1.390085
C29	H32	1.083327
C33	H35	1.091842
C33	H36	1.088731
C33	H34	1.093227

Total SCF energy

	Value	Units
Total Energy	-767.32382718036956	Eh
Nuclear Repulsion	1287.79493417604522	Eh
Electronic Energy	-2055.11876135641478	Eh
One Electron Energy	-3576.94568597457601	Eh
Two Electron Energy	1521.82692461816123	Eh
Potential Energy	-1533.94556087470392	Eh
Kinetic Energy	766.62173369433424	Eh
Virial Ratio	2.00091582778726
CCSD Energy	-770.49850964	Eh
CCSD(T) Energy	-770.66305385
T1 diagnostic	0.011501157

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.095205443	-6.978004843	2.117200601
y	3.147111359	-3.521303695	-0.374192335
z	-0.424787834	0.442909807	0.018121973
μ [Debye]			5.465094275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-767.32382718	Eh
Final Single Point Energy	-770.66305385	Eh
Nuclear Repulsion	1287.79493418	Eh
CCSD Energy	-770.49850964	Eh
CCSD(T) Energy	-770.66305385

Report data

This HTML file

Title:	BhP_4Ph_4Me_Frag
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501287
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C20H17
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