benzofenap_CONF108_gas

Title:	benzofenap_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377457
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF108_gas
Cl	0.462275	2.760598	-2.677316
Cl	-3.588181	5.521844	-0.385175
O	2.094177	-1.627131	-0.910397
O	-0.777033	-0.418331	-1.223230
O	2.355080	-2.849592	1.477977
N	3.187932	0.026119	0.237217
N	3.034378	1.264279	0.734601
C	1.096635	0.561463	-0.179705
C	2.066989	-0.443592	-0.305190
C	1.792917	1.604788	0.503679
C	-0.238543	0.554247	-0.729403
C	-1.035959	1.826527	-0.660175
C	1.317910	2.935671	0.977646
C	1.146352	-2.608910	-0.555325
C	4.478596	-0.613340	0.288003
C	-0.820715	2.888659	-1.522383
C	-1.581189	4.061120	-1.497663
C	-2.074777	1.916971	0.254622
C	1.433413	-3.230265	0.797942
C	0.534718	-4.326231	1.241004
C	-2.590297	4.114732	-0.537068
C	-2.843864	3.060736	0.328065
C	-1.295635	5.171423	-2.461197
C	-0.596288	-4.707301	0.522211
C	0.837718	-5.007887	2.419499
C	-1.100371	-6.425267	2.144408
C	-1.400259	-5.741649	0.970637
C	0.033780	-6.040915	2.858832
C	-1.983397	-7.527295	2.647007
H	1.154841	3.628103	0.151911
H	0.384593	2.866727	1.534539
H	2.075996	3.368032	1.628177
H	0.132542	-2.204633	-0.591063
H	1.212815	-3.378502	-1.327953
H	5.052025	-0.126881	1.070822
H	4.366561	-1.666713	0.522616
H	5.006950	-0.504191	-0.659058
H	-2.274424	1.089957	0.923266
H	-3.643834	3.138350	1.050647
H	-1.369305	4.818718	-3.490014
H	-1.984342	6.001591	-2.341199
H	-0.282654	5.552172	-2.326474
H	-0.873345	-4.201008	-0.393504
H	1.713706	-4.722752	2.986482
H	-2.274782	-6.021000	0.396082
H	0.289406	-6.562056	3.773638
H	-2.571551	-7.971874	1.845268
H	-1.403810	-8.321101	3.117670
H	-2.683951	-7.151248	3.395505

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.730992
Cl2	C21	1.731707
O3	C14	1.410085
O3	C9	1.329579
O4	C11	1.216448
O5	C19	1.206992
N6	C9	1.330920
N6	N7	1.343134
N6	C15	1.441284
N7	C10	1.307860
C8	C10	1.428408
C8	C9	1.402665
C8	C11	1.443925
C10	C13	1.490478
C11	C12	1.503117
C12	C18	1.387147
C12	C16	1.384867
C13	H32	1.088495
C13	H31	1.089020
C13	H30	1.089905
C14	C19	1.516515
C14	H33	1.092029
C14	H34	1.092540
C15	H37	1.089952
C15	H36	1.084984
C15	H35	1.085481
C16	C17	1.397711
C17	C21	1.394244
C17	C23	1.497569
C18	C22	1.380249
C18	H38	1.082079
C19	C20	1.484957
C20	C25	1.394745
C20	C24	1.393217
C21	C22	1.386960
C22	H39	1.080787
C23	H42	1.090528
C23	H41	1.085309
C23	H40	1.090088
C24	C27	1.384677
C24	H43	1.082417
C25	C28	1.380752
C25	H44	1.081724
C26	C28	1.394427
C26	C27	1.391044
C26	C29	1.498935
C27	H45	1.083024
C28	H46	1.083422
C29	H48	1.089758
C29	H49	1.091987
C29	H47	1.089202

Total SCF energy

	Value	Units
Total Energy	-2106.06979957	Eh
Nuclear Repulsion	2984.36075438	Eh
Electronic Energy	-5090.43055395	Eh
One Electron Energy	-8819.86966585	Eh
Two Electron Energy	3729.43911189	Eh
Potential Energy	-4205.83774514	Eh
Kinetic Energy	2099.76794557	Eh
Virial Ratio	2.00300121
Dispersion correction	-0.026510251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06544	-6.55252	-0.48708
y	-31.97801	30.62597	-1.35204
z	14.82455	-14.41514	0.40941
μ [Debye]			3.79816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06979957	Eh
Final Single Point Energy	-2106.09630982
Nuclear Repulsion	2984.36075438	Eh
Dispersion correction	-0.026510251	Eh

Report data

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