BhP_4H_4H

JOB |

Atomic coordinates [Å]

35
BhP_4H_4H_Par
C	-2.884426	-1.679741	1.443155
C	-1.742179	-0.922300	1.661132
C	-1.245705	-0.098065	0.655878
C	-1.904461	-0.033664	-0.567895
C	-3.049951	-0.789493	-0.784362
C	-3.540260	-1.613881	0.219769
H	-3.264419	-2.318697	2.230871
H	-1.229860	-0.979443	2.615899
H	-1.532399	0.600804	-1.365479
H	-3.558125	-0.734428	-1.739427
C	0.037193	0.659916	0.923387
C	0.772349	2.262548	-0.847963
C	-0.921092	2.887732	0.636857
C	0.669506	3.469838	-1.510632
H	1.474326	1.491609	-1.131086
C	-1.061218	4.107863	0.020379
H	-1.525867	2.578832	1.479034
C	-0.254162	4.406951	-1.073700
H	1.314094	3.661727	-2.357495
H	-1.794601	4.809975	0.392758
H	-0.347565	5.361298	-1.577413
C	1.308751	-0.090857	0.597280
C	2.486659	0.275496	1.247901
C	1.332749	-1.116293	-0.342639
C	3.679685	-0.366825	0.952508
H	2.470092	1.063514	1.994750
C	2.529161	-1.759489	-0.638380
H	0.418390	-1.425909	-0.833417
C	3.701326	-1.384414	0.004565
H	4.589225	-0.081878	1.467031
H	2.541491	-2.561652	-1.366143
N	-0.012069	1.993602	0.204408
H	0.069419	0.934679	1.978995
H	4.630838	-1.891970	-0.223335
H	-4.433906	-2.202034	0.050578

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	C2	1.387789
C1	H7	1.083123
C1	C6	1.389651
C2	C3	1.391541
C2	H8	1.085042
C3	C4	1.391304
C3	C11	1.513910
C4	H9	1.084952
C4	C5	1.389346
C5	C6	1.388632
C5	H10	1.083246
C6	H35	1.083122
C11	N32	1.515941
C11	H33	1.091257
C11	C22	1.512239
C12	N32	1.339824
C12	C14	1.381034
C12	H15	1.080406
C13	N32	1.346404
C13	C16	1.374191
C13	H17	1.081866
C14	H19	1.081431
C14	C18	1.386453
C16	H20	1.081424
C16	C18	1.392050
C18	H21	1.083157
C22	C24	1.391238
C22	C23	1.394629
C23	H26	1.085832
C23	C25	1.386775
C24	C27	1.390167
C24	H28	1.082949
C25	H30	1.083140
C25	C29	1.390882
C27	H31	1.083170
C27	C29	1.388535
C29	H34	1.083302

Total SCF energy

	Value	Units
Total Energy	-750.61893155831353	Eh
Nuclear Repulsion	1324.03639549356785	Eh
Electronic Energy	-2074.65533194805812	Eh
One Electron Energy	-3622.91766152433274	Eh
Two Electron Energy	1548.26232957627485	Eh
Potential Energy	-1497.94471192083165	Eh
Kinetic Energy	747.32578036251800	Eh
Virial Ratio	2.00440658047980

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.083557362	0.034454689	-0.049102673
y	-0.423918847	2.809237806	2.385318959
z	-0.658167611	0.222850080	-0.435317532
μ [Debye]			6.164402008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-750.61893156	Eh
Dispersion correction	-0.08952703	Eh
Final Single Point Energy	-750.70986817	Eh
Nuclear Repulsion	1324.03639549	Eh

JOB |

Atomic coordinates [Å]

35
BhP_4H_4H_Par
C	-2.884426	-1.679741	1.443155
C	-1.742179	-0.922300	1.661132
C	-1.245705	-0.098065	0.655878
C	-1.904461	-0.033664	-0.567895
C	-3.049951	-0.789493	-0.784362
C	-3.540260	-1.613881	0.219769
H	-3.264419	-2.318697	2.230871
H	-1.229860	-0.979443	2.615899
H	-1.532399	0.600804	-1.365479
H	-3.558125	-0.734428	-1.739427
C	0.037193	0.659916	0.923387
C	0.772349	2.262548	-0.847963
C	-0.921092	2.887732	0.636857
C	0.669506	3.469838	-1.510632
H	1.474326	1.491609	-1.131086
C	-1.061218	4.107863	0.020379
H	-1.525867	2.578832	1.479034
C	-0.254162	4.406951	-1.073700
H	1.314094	3.661727	-2.357495
H	-1.794601	4.809975	0.392758
H	-0.347565	5.361298	-1.577413
C	1.308751	-0.090857	0.597280
C	2.486659	0.275496	1.247901
C	1.332749	-1.116293	-0.342639
C	3.679685	-0.366825	0.952508
H	2.470092	1.063514	1.994750
C	2.529161	-1.759489	-0.638380
H	0.418390	-1.425909	-0.833417
C	3.701326	-1.384414	0.004565
H	4.589225	-0.081878	1.467031
H	2.541491	-2.561652	-1.366143
N	-0.012069	1.993602	0.204408
H	0.069419	0.934679	1.978995
H	4.630838	-1.891970	-0.223335
H	-4.433906	-2.202034	0.050578

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	C2	1.387789
C1	H7	1.083123
C1	C6	1.389651
C2	C3	1.391541
C2	H8	1.085042
C3	C4	1.391304
C3	C11	1.513910
C4	H9	1.084952
C4	C5	1.389346
C5	C6	1.388632
C5	H10	1.083246
C6	H35	1.083122
C11	N32	1.515941
C11	H33	1.091257
C11	C22	1.512239
C12	N32	1.339824
C12	C14	1.381034
C12	H15	1.080406
C13	N32	1.346404
C13	C16	1.374191
C13	H17	1.081866
C14	H19	1.081431
C14	C18	1.386453
C16	H20	1.081424
C16	C18	1.392050
C18	H21	1.083157
C22	C24	1.391238
C22	C23	1.394629
C23	H26	1.085832
C23	C25	1.386775
C24	C27	1.390167
C24	H28	1.082949
C25	H30	1.083140
C25	C29	1.390882
C27	H31	1.083170
C27	C29	1.388535
C29	H34	1.083302

Total SCF energy

	Value	Units
Total Energy	-750.62034062689463	Eh
Nuclear Repulsion	1324.66821457270248	Eh
Electronic Energy	-2075.28855917880992	Eh
One Electron Energy	-3624.18751606964224	Eh
Two Electron Energy	1548.89895689083255	Eh
Potential Energy	-1497.92540610675906	Eh
Kinetic Energy	747.30506547986431	Eh
Virial Ratio	2.00443630760739

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.083557362	0.034481400	-0.049075962
y	-0.423918847	2.809277750	2.385358903
z	-0.658167611	0.222911881	-0.435255730
μ [Debye]			6.164472299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-750.62034063	Eh
Dispersion correction	-0.08952703	Eh
Final Single Point Energy	-750.70986766	Eh
Nuclear Repulsion	1324.66821457	Eh
Zero point vibrational energy	0.29596708	Eh


Total enthalpy	-750.39830329	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02039961	Eh
Rotational entropy	0.01587408	Eh
Translational entropy	0.02014803	Eh
Final entropy	0.05642172	Eh
Final Gibbs free energy	-750.45472501	Eh

JOB |

Atomic coordinates [Å]

35
BhP_4H_4H_Par
C	-2.884426	-1.679741	1.443155
C	-1.742179	-0.922300	1.661132
C	-1.245705	-0.098065	0.655878
C	-1.904461	-0.033664	-0.567895
C	-3.049951	-0.789493	-0.784362
C	-3.540260	-1.613881	0.219769
H	-3.264419	-2.318697	2.230871
H	-1.229860	-0.979443	2.615899
H	-1.532399	0.600804	-1.365479
H	-3.558125	-0.734428	-1.739427
C	0.037193	0.659916	0.923387
C	0.772349	2.262548	-0.847963
C	-0.921092	2.887732	0.636857
C	0.669506	3.469838	-1.510632
H	1.474326	1.491609	-1.131086
C	-1.061218	4.107863	0.020379
H	-1.525867	2.578832	1.479034
C	-0.254162	4.406951	-1.073700
H	1.314094	3.661727	-2.357495
H	-1.794601	4.809975	0.392758
H	-0.347565	5.361298	-1.577413
C	1.308751	-0.090857	0.597280
C	2.486659	0.275496	1.247901
C	1.332749	-1.116293	-0.342639
C	3.679685	-0.366825	0.952508
H	2.470092	1.063514	1.994750
C	2.529161	-1.759489	-0.638380
H	0.418390	-1.425909	-0.833417
C	3.701326	-1.384414	0.004565
H	4.589225	-0.081878	1.467031
H	2.541491	-2.561652	-1.366143
N	-0.012069	1.993602	0.204408
H	0.069419	0.934679	1.978995
H	4.630838	-1.891970	-0.223335
H	-4.433906	-2.202034	0.050578

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	C2	1.387789
C1	H7	1.083123
C1	C6	1.389651
C2	C3	1.391541
C2	H8	1.085042
C3	C4	1.391304
C3	C11	1.513910
C4	H9	1.084952
C4	C5	1.389346
C5	C6	1.388632
C5	H10	1.083246
C6	H35	1.083122
C11	N32	1.515941
C11	H33	1.091257
C11	C22	1.512239
C12	N32	1.339824
C12	C14	1.381034
C12	H15	1.080406
C13	N32	1.346404
C13	C16	1.374191
C13	H17	1.081866
C14	H19	1.081431
C14	C18	1.386453
C16	H20	1.081424
C16	C18	1.392050
C18	H21	1.083157
C22	C24	1.391238
C22	C23	1.394629
C23	H26	1.085832
C23	C25	1.386775
C24	C27	1.390167
C24	H28	1.082949
C25	H30	1.083140
C25	C29	1.390882
C27	H31	1.083170
C27	C29	1.388535
C29	H34	1.083302

Total SCF energy

	Value	Units
Total Energy	-745.45858866908361	Eh
Nuclear Repulsion	1324.66821457270248	Eh
Electronic Energy	-2070.12680324178609	Eh
One Electron Energy	-3622.07019315798198	Eh
Two Electron Energy	1551.94338991619588	Eh
Potential Energy	-1490.20680300237564	Eh
Kinetic Energy	744.74821433329191	Eh
Virial Ratio	2.00095384496682
CCSD Energy	-748.5329015	Eh
CCSD(T) Energy	-748.68874197
T1 diagnostic	0.010623176

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.083557362	0.038346968	-0.045210394
y	-0.423918847	2.846408343	2.422489497
z	-0.658167611	0.214341078	-0.443826533
μ [Debye]			6.261022407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-745.45858867	Eh
Final Single Point Energy	-748.68874197	Eh
Nuclear Repulsion	1324.66821457	Eh
CCSD Energy	-748.5329015	Eh
CCSD(T) Energy	-748.68874197

Report data

This HTML file

Title:	BhP_4H_4H_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501268
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C18H16N
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