benzo_a_pyrene

Title:	benzo_a_pyrene
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/315253
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C20H12
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
benzo_a_pyrene
C	2.439533	0.648041	0.539238
C	3.815605	0.866858	0.783583
C	4.740035	-0.101473	0.518764
C	4.321535	-1.338993	-0.003476
C	2.997113	-1.576739	-0.248558
C	2.011626	-0.598083	0.011481
C	0.616555	-0.807739	-0.233226
C	0.108541	-2.030346	-0.761288
C	-1.213951	-2.214662	-0.990995
C	-0.299740	0.219063	0.050399
C	0.154993	1.466665	0.582542
C	-0.807679	2.496003	0.861972
C	-2.120131	2.309469	0.632283
C	-2.612514	1.070012	0.098506
C	-1.689106	0.032734	-0.187501
C	-2.160739	-1.190945	-0.712718
C	-3.532016	-1.360251	-0.942311
C	-4.420055	-0.344890	-0.659249
C	-3.963697	0.863508	-0.142738
C	1.494486	1.653917	0.814143
H	4.124491	1.823330	1.187444
H	5.789981	0.077013	0.708444
H	5.052962	-2.107894	-0.213561
H	2.713313	-2.538339	-0.651245
H	0.787261	-2.839518	-0.988897
H	-1.567784	-3.155615	-1.394049
H	-0.448766	3.434801	1.265564
H	-2.832894	3.095739	0.848253
H	-3.888084	-2.299930	-1.346339
H	-5.477396	-0.485811	-0.839877
H	-4.667751	1.656920	0.076112
H	1.839902	2.598709	1.218845

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C6	1.419316
C1	C2	1.414623
C1	C20	1.407293
C2	C3	1.364685
C2	H21	1.083214
C3	C4	1.406888
C3	H22	1.081768
C4	C5	1.367729
C4	H23	1.081818
C5	C6	1.413001
C5	H24	1.080451
C6	C7	1.431803
C7	C8	1.425376
C7	C10	1.405120
C8	C9	1.354888
C8	H25	1.080382
C9	C16	1.421915
C9	H26	1.083071
C10	C11	1.430549
C10	C15	1.421848
C11	C12	1.436786
C11	C20	1.372204
C12	C13	1.345393
C12	H27	1.083073
C13	C14	1.436528
C13	H28	1.083003
C14	C15	1.417896
C14	C19	1.387998
C15	C16	1.412686
C16	C17	1.400635
C17	C18	1.378294
C17	H29	1.083060
C18	C19	1.391141
C18	H30	1.081876
C19	H31	1.083093
C20	H32	1.084310

Total SCF energy

	Value	Units
Total Energy	-767.14702439	Eh
Nuclear Repulsion	1361.30609174	Eh
Electronic Energy	-2128.45311613	Eh
One Electron Energy	-3740.23936130	Eh
Two Electron Energy	1611.78624517	Eh
Potential Energy	-1532.31914509	Eh
Kinetic Energy	765.17212070	Eh
Virial Ratio	2.00258099
MP2 Energy	-768.77268766	Eh
Dispersion correction	-0.033173743	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33712	-1.33622	0.00090
y	-0.69481	0.69761	0.00280
z	-0.12131	0.12086	-0.00045
μ [Debye]			0.00756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-767.14702439	Eh
Final Single Point Energy	-768.8058614
Nuclear Repulsion	1361.30609174	Eh
MP2 Energy	-768.77268766	Eh
Dispersion correction	-0.033173743	Eh

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