benzofenap_CONF103_gas

Title:	benzofenap_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377460
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_CONF103_gas
Cl	0.400092	2.868225	-2.600479
Cl	-3.683564	5.355222	-0.064745
O	2.187517	-1.620974	-1.063312
O	-0.702676	-0.409778	-1.289954
O	2.282458	-2.715452	1.394475
N	3.294249	0.015904	0.077561
N	3.148113	1.234471	0.623213
C	1.185748	0.543964	-0.249991
C	2.159465	-0.447850	-0.438149
C	1.896893	1.570317	0.445541
C	-0.166798	0.541875	-0.753201
C	-0.992305	1.786326	-0.581986
C	1.426527	2.879508	0.979716
C	1.235041	-2.607793	-0.735882
C	4.572990	-0.648406	0.106141
C	-0.843315	2.896184	-1.396706
C	-1.642319	4.037606	-1.288799
C	-2.000340	1.795267	0.370582
C	1.417657	-3.146041	0.670665
C	0.487582	-4.214739	1.112026
C	-2.626481	4.003933	-0.301975
C	-2.810451	2.902600	0.520508
C	-1.424151	5.205526	-2.200066
C	0.664905	-4.779367	2.375632
C	-0.553223	-4.680687	0.313247
C	-1.220451	-6.249156	2.024783
C	-0.175653	-5.779075	2.820644
C	-1.393336	-5.684338	0.766352
C	-2.138908	-7.320427	2.529674
H	1.229517	3.598672	0.185057
H	0.513219	2.780899	1.564778
H	2.201738	3.296641	1.619754
H	0.219902	-2.229571	-0.875832
H	1.388700	-3.415371	-1.455767
H	5.242129	-0.030203	0.695513
H	4.480751	-1.628278	0.567181
H	4.980923	-0.758327	-0.897783
H	-2.146266	0.931015	1.005008
H	-3.590757	2.913869	1.268217
H	-0.407977	5.588888	-2.104374
H	-1.557884	4.913211	-3.241942
H	-2.110362	6.019502	-1.989653
H	1.470365	-4.425742	3.005147
H	-0.731893	-4.265016	-0.669949
H	-0.021096	-6.206294	3.804251
H	-2.197227	-6.031574	0.129289
H	-1.580904	-8.150548	2.963494
H	-2.797417	-6.932904	3.309122
H	-2.768841	-7.719668	1.736504

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	1.730870
Cl2	C21	1.731960
O3	C14	1.410047
O3	C9	1.329600
O4	C11	1.216927
O5	C19	1.207141
N6	C15	1.441285
N6	C9	1.329947
N6	N7	1.343130
N7	C10	1.307636
C8	C11	1.443123
C8	C10	1.429298
C8	C9	1.402577
C10	C13	1.490157
C11	C12	1.503142
C12	C18	1.386939
C12	C16	1.384829
C13	H32	1.088394
C13	H31	1.089106
C13	H30	1.089721
C14	C19	1.517048
C14	H33	1.092312
C14	H34	1.092716
C15	H35	1.085026
C15	H37	1.089199
C15	H36	1.086837
C16	C17	1.397460
C17	C21	1.394106
C17	C23	1.497345
C18	C22	1.380197
C18	H38	1.081999
C19	C20	1.483898
C20	C24	1.395331
C20	C25	1.392275
C21	C22	1.386816
C22	H39	1.080774
C23	H40	1.090290
C23	H42	1.085226
C23	H41	1.090339
C24	H43	1.081714
C24	C27	1.379851
C25	H44	1.082303
C25	C28	1.385067
C26	C27	1.394982
C26	C29	1.498699
C26	C28	1.390164
C27	H45	1.083461
C28	H46	1.082896
C29	H49	1.088728
C29	H47	1.090261
C29	H48	1.091489

Total SCF energy

	Value	Units
Total Energy	-2106.06961473	Eh
Nuclear Repulsion	2996.16198563	Eh
Electronic Energy	-5102.23160036	Eh
One Electron Energy	-8843.53956864	Eh
Two Electron Energy	3741.30796828	Eh
Potential Energy	-4205.84651369	Eh
Kinetic Energy	2099.77689896	Eh
Virial Ratio	2.00299685
Dispersion correction	-0.026635228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17979	-6.62365	-0.44386
y	-31.59195	30.17012	-1.42183
z	13.68445	-13.30320	0.38126
μ [Debye]			3.90807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06961473	Eh
Final Single Point Energy	-2106.09624995
Nuclear Repulsion	2996.16198563	Eh
Dispersion correction	-0.026635228	Eh

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