benzofenap_CONF273_gas

Title:	benzofenap_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377434
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_CONF273_gas
Cl	0.698598	2.750086	-2.127175
Cl	-4.440736	1.171586	-1.615771
O	1.323573	-0.405251	-1.250584
O	0.993027	2.811786	1.848013
O	1.992070	-2.492715	0.360749
N	3.499616	0.058300	-0.691688
N	4.265876	0.859862	0.066045
C	2.086760	1.327441	0.409646
C	2.199793	0.291067	-0.517316
C	3.441690	1.614365	0.746877
C	0.939223	2.075851	0.885471
C	-0.384644	1.911774	0.193363
C	3.959102	2.631046	1.699879
C	0.303558	-1.123745	-0.601812
C	4.104664	-0.918085	-1.562604
C	-0.596938	2.140041	-1.159885
C	-1.835723	1.937852	-1.779432
C	-1.471049	1.536038	0.976908
C	0.814519	-2.243439	0.287945
C	-0.198334	-2.996863	1.068200
C	-2.872128	1.494780	-0.958657
C	-2.706268	1.308596	0.406514
C	-2.003955	2.207483	-3.242600
C	-1.567734	-2.755504	0.961240
C	0.238193	-3.989523	1.943831
C	-2.038215	-4.476531	2.590408
C	-2.470976	-3.489609	1.709189
C	-0.669058	-4.714219	2.692122
C	-3.018582	-5.241687	3.426439
H	3.629747	2.424655	2.717165
H	5.047096	2.631304	1.676034
H	3.602837	3.630368	1.451937
H	-0.343198	-0.467723	-0.015567
H	-0.316383	-1.544782	-1.397142
H	3.845524	-0.727850	-2.603016
H	5.179317	-0.828275	-1.442816
H	3.790521	-1.922233	-1.290848
H	-1.332862	1.398482	2.041174
H	-3.543242	0.995530	1.014707
H	-3.007058	1.977592	-3.586881
H	-1.805094	3.255946	-3.465970
H	-1.300848	1.617536	-3.830613
H	-1.952530	-1.994121	0.294278
H	1.297698	-4.187523	2.034479
H	-3.530744	-3.290562	1.606778
H	-0.309697	-5.480269	3.368207
H	-3.277821	-4.681739	4.327253
H	-3.945504	-5.432400	2.886463
H	-2.613071	-6.200689	3.745626

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	1.728068
Cl2	C21	1.731122
O3	C14	1.406261
O3	C9	1.338022
O4	C11	1.212841
O5	C19	1.205846
N6	C9	1.331963
N6	N7	1.343062
N6	C15	1.441494
N7	C10	1.308468
C8	C11	1.450299
C8	C9	1.395029
C8	C10	1.425442
C10	C13	1.486462
C11	C12	1.502850
C12	C16	1.388688
C12	C18	1.391185
C13	H30	1.089010
C13	H31	1.088255
C13	H32	1.089516
C14	H34	1.092771
C14	C19	1.518704
C14	H33	1.091944
C15	H35	1.088944
C15	H36	1.085032
C15	H37	1.086669
C16	C17	1.399753
C17	C23	1.497285
C17	C21	1.394317
C18	H38	1.081979
C18	C22	1.379437
C19	C20	1.484020
C20	C25	1.393793
C20	C24	1.394615
C21	C22	1.387756
C22	H39	1.080941
C23	H40	1.085170
C23	H41	1.090282
C23	H42	1.090026
C24	H43	1.082871
C24	C27	1.383540
C25	H44	1.081652
C25	C28	1.381386
C26	C29	1.498510
C26	C28	1.393353
C26	C27	1.392065
C27	H45	1.083151
C28	H46	1.083081
C29	H49	1.089038
C29	H47	1.091885
C29	H48	1.089555

Total SCF energy

	Value	Units
Total Energy	-2106.06490512	Eh
Nuclear Repulsion	3137.31242562	Eh
Electronic Energy	-5243.37733074	Eh
One Electron Energy	-9125.09569447	Eh
Two Electron Energy	3881.71836373	Eh
Potential Energy	-4205.84579305	Eh
Kinetic Energy	2099.78088792	Eh
Virial Ratio	2.00299270
Dispersion correction	-0.029113742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.33047	-6.04684	-1.71637
y	-22.68852	20.89619	-1.79233
z	13.76345	-14.11289	-0.34943
μ [Debye]			6.36998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06490512	Eh
Final Single Point Energy	-2106.09401887
Nuclear Repulsion	3137.31242562	Eh
Dispersion correction	-0.029113742	Eh

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