benzofenap_CONF60_gas

Title:	benzofenap_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377406
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_CONF60_gas
Cl	-0.942260	2.769080	2.090635
Cl	-3.586793	3.532464	-2.566766
O	3.226710	-1.342439	0.713725
O	0.170324	-0.177230	1.436369
O	1.395116	-2.003412	-1.120400
N	4.101695	0.542893	-0.139327
N	3.830147	1.804128	-0.525031
C	1.950748	0.800406	0.228167
C	3.023494	-0.092406	0.323811
C	2.550389	1.972724	-0.328710
C	0.565340	0.613750	0.604472
C	-0.444986	1.415955	-0.163054
C	1.932874	3.296532	-0.623447
C	2.187169	-2.202964	1.102540
C	5.429323	0.004409	-0.282617
C	-1.249207	2.379049	0.431160
C	-2.235977	3.070085	-0.273724
C	-0.624631	1.120533	-1.505618
C	1.201479	-2.469599	-0.023916
C	0.032702	-3.326952	0.280485
C	-2.383910	2.726261	-1.618940
C	-1.599948	1.769466	-2.238830
C	-3.103042	4.126692	0.338026
C	-0.874112	-3.611521	-0.738145
C	-0.191006	-3.870714	1.543759
C	-2.202499	-4.957209	0.765625
C	-1.973945	-4.411945	-0.495719
C	-1.289743	-4.676724	1.778751
C	-3.414258	-5.795792	1.039028
H	1.221217	3.244823	-1.447146
H	1.401680	3.693849	0.241679
H	2.715761	4.002071	-0.895293
H	2.680218	-3.139852	1.374233
H	1.668175	-1.823377	1.982822
H	6.057097	0.800218	-0.670093
H	5.826781	-0.328680	0.675042
H	5.441978	-0.832906	-0.979501
H	0.004110	0.373929	-1.974162
H	-1.749837	1.538905	-3.283990
H	-2.955116	5.085464	-0.160024
H	-4.157023	3.869741	0.230382
H	-2.898289	4.262863	1.394806
H	-0.711718	-3.197886	-1.724179
H	0.483576	-3.668256	2.365376
H	-2.669993	-4.617999	-1.299751
H	-1.444595	-5.089287	2.768249
H	-3.829112	-6.216540	0.124077
H	-3.188835	-6.620396	1.715106
H	-4.198418	-5.198036	1.508202

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	1.732108
Cl2	C21	1.730683
O3	C14	1.404395
O3	C9	1.325108
O4	C11	1.213977
O5	C19	1.207105
N6	C15	1.439824
N6	N7	1.346558
N6	C9	1.334398
N7	C10	1.305660
C8	C10	1.429689
C8	C11	1.447688
C8	C9	1.398944
C10	C13	1.490189
C11	C12	1.501129
C12	C16	1.388313
C12	C18	1.386371
C13	H32	1.088392
C13	H30	1.089775
C13	H31	1.090170
C14	H34	1.090109
C14	H33	1.093011
C14	C19	1.520389
C15	H35	1.085150
C15	H36	1.089051
C15	H37	1.089451
C16	C17	1.395746
C17	C21	1.396318
C17	C23	1.497484
C18	C22	1.382012
C18	H38	1.082712
C19	C20	1.481133
C20	C25	1.393407
C20	C24	1.393161
C21	C22	1.383588
C22	H39	1.080733
C23	H40	1.090495
C23	H42	1.085012
C23	H41	1.090178
C24	H43	1.081540
C24	C27	1.381695
C25	H44	1.082176
C25	C28	1.382786
C26	C28	1.392200
C26	C29	1.498776
C26	C27	1.393032
C27	H45	1.083240
C28	H46	1.083187
C29	H48	1.089894
C29	H49	1.091945
C29	H47	1.089159

Total SCF energy

	Value	Units
Total Energy	-2106.06676270	Eh
Nuclear Repulsion	3085.93588504	Eh
Electronic Energy	-5192.00264774	Eh
One Electron Energy	-9023.43601875	Eh
Two Electron Energy	3831.43337101	Eh
Potential Energy	-4205.84574452	Eh
Kinetic Energy	2099.77898182	Eh
Virial Ratio	2.00299450
Dispersion correction	-0.028012953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.12295	-6.20897	-0.08602
y	-23.01178	21.60162	-1.41015
z	2.70180	-2.31600	0.38580
μ [Debye]			3.72248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0667627	Eh
Final Single Point Energy	-2106.09477565
Nuclear Repulsion	3085.93588504	Eh
Dispersion correction	-0.028012953	Eh

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