benzofenap_CONF148_gas

Title:	benzofenap_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377453
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_CONF148_gas
Cl	-0.011943	1.062453	-2.348976
Cl	-4.275237	0.224328	0.847809
O	1.838439	-0.837003	-0.395130
O	1.419535	3.391053	0.601091
O	1.030266	-1.127476	2.865060
N	3.846758	0.054974	-1.180849
N	4.486413	1.226297	-1.316319
C	2.462551	1.557889	-0.383347
C	2.638604	0.207139	-0.623536
C	3.676417	2.141574	-0.839689
C	1.323187	2.256602	0.185176
C	-0.015033	1.581016	0.300156
C	4.065795	3.575552	-0.843108
C	2.087215	-1.571147	0.806478
C	4.488302	-1.166656	-1.587612
C	-0.731293	1.067847	-0.773725
C	-2.049423	0.610675	-0.666377
C	-0.640573	1.625416	1.541162
C	0.879042	-1.530265	1.736438
C	-0.418554	-2.052560	1.253621
C	-2.625536	0.691343	0.598228
C	-1.932236	1.171692	1.698179
C	-2.780241	0.104515	-1.870603
C	-1.486481	-2.095367	2.151853
C	-0.614963	-2.533571	-0.038295
C	-2.917223	-3.067208	0.468686
C	-2.710508	-2.598587	1.765789
C	-1.849825	-3.031882	-0.420238
C	-4.266668	-3.556371	0.042886
H	5.028832	3.694207	-1.335331
H	3.328296	4.186030	-1.363127
H	4.138037	3.966970	0.170460
H	2.311764	-2.607868	0.536874
H	2.942234	-1.163693	1.348987
H	5.118690	-1.570887	-0.795091
H	3.740346	-1.906115	-1.862490
H	5.109387	-0.954678	-2.452941
H	-0.108087	2.032443	2.389509
H	-2.412584	1.210411	2.665394
H	-2.209283	-0.677428	-2.369670
H	-3.751779	-0.304768	-1.612383
H	-2.935073	0.904089	-2.596497
H	-1.343707	-1.729708	3.159586
H	0.179435	-2.515442	-0.770922
H	-3.527423	-2.619142	2.476369
H	-1.985031	-3.396213	-1.431288
H	-4.720316	-4.195323	0.800337
H	-4.941232	-2.712152	-0.113047
H	-4.220476	-4.119738	-0.887791

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	1.731736
Cl2	C21	1.732601
O3	C9	1.335165
O3	C14	1.429937
O4	C11	1.212125
O5	C19	1.207847
N6	C9	1.339174
N6	C15	1.438546
N6	N7	1.341457
N7	C10	1.311870
C8	C9	1.383189
C8	C10	1.422114
C8	C11	1.452435
C10	C13	1.485907
C11	C12	1.503486
C12	C18	1.390456
C12	C16	1.389097
C13	H30	1.088027
C13	H31	1.089499
C13	H32	1.088920
C14	H34	1.091509
C14	H33	1.094486
C14	C19	1.525182
C15	H37	1.086037
C15	H35	1.090358
C15	H36	1.087104
C16	C17	1.399284
C17	C21	1.391991
C17	C23	1.496814
C18	H38	1.081159
C18	C22	1.378011
C19	C20	1.479750
C20	C24	1.396109
C20	C25	1.392478
C21	C22	1.386107
C22	H39	1.080619
C23	H40	1.089264
C23	H42	1.090969
C23	H41	1.085392
C24	H43	1.081488
C24	C27	1.378593
C25	C28	1.385308
C25	H44	1.080805
C26	C27	1.394565
C26	C29	1.497193
C26	C28	1.389522
C27	H45	1.082911
C28	H46	1.083162
C29	H48	1.091814
C29	H49	1.088887
C29	H47	1.089857

Total SCF energy

	Value	Units
Total Energy	-2106.05842384	Eh
Nuclear Repulsion	3299.45704821	Eh
Electronic Energy	-5405.51547205	Eh
One Electron Energy	-9449.72465352	Eh
Two Electron Energy	4044.20918147	Eh
Potential Energy	-4205.87183783	Eh
Kinetic Energy	2099.81341399	Eh
Virial Ratio	2.00297408
Dispersion correction	-0.036000633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.91971	-6.38352	-0.46381
y	-14.99760	12.77107	-2.22653
z	-2.15558	1.44413	-0.71145
μ [Debye]			6.05712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.05842384	Eh
Final Single Point Energy	-2106.09442447
Nuclear Repulsion	3299.45704821	Eh
Dispersion correction	-0.036000633	Eh

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