benzofenap_CONF166_gas

Title:	benzofenap_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377447
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_CONF166_gas
Cl	-0.295280	0.788348	-2.263788
Cl	-3.847683	0.840093	1.806964
O	1.583261	-0.623555	-0.065614
O	1.644490	3.725501	-0.496765
O	0.058243	-0.733960	3.042895
N	3.664480	-0.263172	-1.064502
N	4.426533	0.725996	-1.557223
C	2.491508	1.567670	-0.769238
C	2.502737	0.194774	-0.583171
C	3.743921	1.833091	-1.388086
C	1.457507	2.530562	-0.431000
C	0.137190	2.031209	0.084657
C	4.291227	3.139581	-1.836571
C	1.652523	-0.833519	1.340478
C	4.154676	-1.615456	-1.076483
C	-0.737615	1.246688	-0.654562
C	-1.985386	0.837972	-0.176786
C	-0.259347	2.446928	1.348768
C	0.289705	-1.159734	1.936748
C	-0.682294	-2.021020	1.220303
C	-2.323041	1.270990	1.104637
C	-1.477254	2.058979	1.867779
C	-2.878471	-0.012859	-1.022835
C	-0.379645	-2.765024	0.081652
C	-1.967039	-2.120675	1.756670
C	-2.626780	-3.659952	0.017555
C	-1.339046	-3.576903	-0.501465
C	-2.922392	-2.917340	1.159233
C	-3.678530	-4.492614	-0.650773
H	3.624500	3.623684	-2.549230
H	4.406733	3.827154	-0.999957
H	5.260676	2.990987	-2.307715
H	2.340508	-1.659878	1.564933
H	2.024722	0.058423	1.849433
H	4.692173	-1.781816	-2.006053
H	4.832528	-1.798038	-0.242300
H	3.322638	-2.312846	-1.021256
H	0.397367	3.077502	1.932882
H	-1.774648	2.368975	2.858971
H	-2.373266	-0.938805	-1.299600
H	-3.796200	-0.275259	-0.507194
H	-3.143822	0.502150	-1.946782
H	0.602472	-2.729320	-0.364979
H	-2.214913	-1.559551	2.646649
H	-1.080389	-4.151824	-1.382220
H	-3.916013	-2.965758	1.587664
H	-3.243623	-5.306619	-1.229208
H	-4.368416	-4.925688	0.072772
H	-4.271104	-3.885700	-1.338642

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	1.730706
Cl2	C21	1.733052
O3	C9	1.335277
O3	C14	1.423368
O4	C11	1.211267
O5	C19	1.207650
N6	C9	1.338298
N6	C15	1.438439
N6	N7	1.342368
N7	C10	1.311574
C8	C9	1.385493
C8	C11	1.452833
C8	C10	1.421956
C10	C13	1.485799
C11	C12	1.502828
C12	C18	1.388539
C12	C16	1.388237
C13	H31	1.089046
C13	H32	1.088066
C13	H30	1.089387
C14	H34	1.092304
C14	H33	1.098441
C14	C19	1.522901
C15	H35	1.086591
C15	H36	1.090266
C15	H37	1.087056
C16	C17	1.397230
C17	C21	1.394116
C17	C23	1.495765
C18	H38	1.081705
C18	C22	1.379556
C19	C20	1.483202
C20	C25	1.395776
C20	C24	1.393436
C21	C22	1.385160
C22	H39	1.080279
C23	H41	1.084881
C23	H40	1.090508
C23	H42	1.090561
C24	C27	1.385505
C24	H43	1.079494
C25	H44	1.080909
C25	C28	1.379966
C26	C27	1.390877
C26	C29	1.498722
C26	C28	1.393660
C27	H45	1.083128
C28	H46	1.083134
C29	H48	1.089501
C29	H49	1.092086
C29	H47	1.089190

Total SCF energy

	Value	Units
Total Energy	-2106.06088578	Eh
Nuclear Repulsion	3279.77471847	Eh
Electronic Energy	-5385.83560425	Eh
One Electron Energy	-9410.19170999	Eh
Two Electron Energy	4024.35610574	Eh
Potential Energy	-4205.86071013	Eh
Kinetic Energy	2099.79982435	Eh
Virial Ratio	2.00298174
Dispersion correction	-0.035186666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27197	-7.47405	-0.20208
y	-19.33058	17.05258	-2.27800
z	-4.35585	4.12197	-0.23388
μ [Debye]			5.84328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06088578	Eh
Final Single Point Energy	-2106.09607244
Nuclear Repulsion	3279.77471847	Eh
Dispersion correction	-0.035186666	Eh

Report data

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