benzofenap_CONF17_gas

Title:	benzofenap_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377446
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_CONF17_gas
Cl	-0.807863	0.275997	-1.158394
Cl	-3.663650	4.711853	0.021122
O	3.159638	-1.257930	0.944068
O	0.764638	0.330425	2.339249
O	1.808724	-2.198537	-1.170027
N	3.821379	0.276241	-0.602160
N	3.502073	1.459913	-1.153509
C	1.954051	0.881043	0.382893
C	2.938713	-0.107148	0.316543
C	2.378971	1.830578	-0.595816
C	0.834235	0.950872	1.295113
C	-0.295520	1.873464	0.941773
C	1.762371	3.124719	-1.001752
C	2.074500	-2.120514	1.187067
C	4.947924	-0.479933	-1.083462
C	-1.110911	1.656536	-0.159109
C	-2.179052	2.493161	-0.493883
C	-0.579653	2.947325	1.773404
C	1.368868	-2.530133	-0.096604
C	0.139436	-3.348146	0.032717
C	-2.390451	3.584157	0.347304
C	-1.612325	3.811947	1.472668
C	-3.024983	2.201560	-1.694122
C	-0.357976	-3.767973	1.265660
C	-0.545785	-3.715379	-1.123236
C	-2.196193	-4.901265	0.183907
C	-1.506034	-4.535218	1.336667
C	-1.695821	-4.478140	-1.044921
C	-3.453322	-5.712767	0.275039
H	2.457612	3.663317	-1.642923
H	0.839108	2.974562	-1.561771
H	1.523364	3.756945	-0.147364
H	2.503609	-3.010385	1.655128
H	1.375330	-1.677652	1.898614
H	4.620064	-1.444259	-1.468150
H	5.401298	0.092967	-1.885741
H	5.685092	-0.638704	-0.297900
H	0.025359	3.113249	2.654851
H	-1.821647	4.659525	2.109610
H	-2.425240	2.211768	-2.604822
H	-3.474061	1.211048	-1.618776
H	-3.825776	2.924205	-1.812658
H	0.138770	-3.498440	2.188611
H	-0.170383	-3.396850	-2.086416
H	-1.874746	-4.850730	2.305123
H	-2.215943	-4.751338	-1.954802
H	-3.768185	-6.080489	-0.700181
H	-3.324921	-6.573817	0.931300
H	-4.272264	-5.116790	0.681903

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	1.730981
Cl2	C21	1.731799
O3	C9	1.329246
O3	C14	1.407346
O4	C11	1.216560
O5	C19	1.206510
N6	N7	1.344255
N6	C9	1.330452
N6	C15	1.439637
N7	C10	1.307583
C8	C10	1.428301
C8	C11	1.446032
C8	C9	1.396597
C10	C13	1.489893
C11	C12	1.500790
C12	C18	1.387631
C12	C16	1.387033
C13	H30	1.088369
C13	H31	1.090222
C13	H32	1.089409
C14	H33	1.093200
C14	H34	1.091451
C14	C19	1.521024
C15	H36	1.085087
C15	H35	1.088762
C15	H37	1.088913
C16	C17	1.397476
C17	C23	1.497065
C17	C21	1.393757
C18	C22	1.380009
C18	H38	1.081905
C19	C20	1.482354
C20	C25	1.393060
C20	C24	1.394210
C21	C22	1.387016
C22	H39	1.080694
C23	H41	1.090166
C23	H40	1.090491
C23	H42	1.085143
C24	C27	1.382658
C24	H43	1.082240
C25	H44	1.081713
C25	C28	1.382216
C26	C29	1.499071
C26	C28	1.392632
C26	C27	1.392539
C27	H45	1.083237
C28	H46	1.083073
C29	H49	1.091509
C29	H48	1.090217
C29	H47	1.088766

Total SCF energy

	Value	Units
Total Energy	-2106.06845735	Eh
Nuclear Repulsion	3131.35533826	Eh
Electronic Energy	-5237.42379561	Eh
One Electron Energy	-9114.08771040	Eh
Two Electron Energy	3876.66391479	Eh
Potential Energy	-4205.85558957	Eh
Kinetic Energy	2099.78713222	Eh
Virial Ratio	2.00299141
Dispersion correction	-0.029070196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58945	-4.22755	-0.63810
y	-22.53519	21.34422	-1.19097
z	-1.89143	2.09637	0.20494
μ [Debye]			3.47360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06845735	Eh
Final Single Point Energy	-2106.09752755
Nuclear Repulsion	3131.35533826	Eh
Dispersion correction	-0.029070196	Eh

Report data

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