benzofenap_CONF300_water

Title:	benzofenap_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377263
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_CONF300_water
Cl	-1.366120	0.565136	-2.415059
Cl	-3.473664	2.669884	2.091378
O	1.757512	0.148666	1.149941
O	1.175464	2.324503	-2.677425
O	1.813809	-2.470916	1.683417
N	3.898107	0.335549	0.330751
N	4.604247	0.864026	-0.688938
C	2.412270	1.294498	-0.978752
C	2.592635	0.569687	0.204675
C	3.733891	1.416689	-1.496018
C	1.218472	1.887328	-1.539040
C	0.024841	2.035885	-0.646105
C	4.180746	2.078440	-2.747559
C	0.626596	-0.618390	0.774311
C	4.585140	-0.277954	1.444330
C	-1.227611	1.520515	-0.973567
C	-2.343216	1.674854	-0.150213
C	0.167346	2.751405	0.533623
C	0.786414	-2.069027	1.179387
C	-0.354550	-2.965868	0.895632
C	-2.141370	2.417565	1.016531
C	-0.917006	2.957434	1.364984
C	-3.685505	1.086341	-0.449638
C	-0.216487	-4.333788	1.136147
C	-1.564816	-2.496256	0.378935
C	-2.466833	-4.739585	0.351760
C	-1.256006	-5.203813	0.864675
C	-2.601724	-3.372383	0.113934
C	-3.602075	-5.676504	0.083915
H	3.775940	1.580716	-3.628677
H	3.861945	3.119960	-2.788372
H	5.266991	2.053524	-2.814599
H	-0.248308	-0.187219	1.264987
H	0.455625	-0.595183	-0.304214
H	3.985840	-1.079192	1.862779
H	5.520650	-0.692759	1.082638
H	4.796301	0.454922	2.221606
H	1.131705	3.162016	0.803430
H	-0.805264	3.527165	2.276682
H	-4.442678	1.867295	-0.527423
H	-3.696181	0.524649	-1.377775
H	-3.998423	0.411811	0.348091
H	0.711896	-4.725048	1.530737
H	-1.723404	-1.444496	0.177486
H	-1.126014	-6.262677	1.051174
H	-3.530945	-2.987165	-0.287507
H	-3.261148	-6.707200	-0.000653
H	-4.331414	-5.638338	0.895777
H	-4.129871	-5.412892	-0.832295

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	1.734887
Cl2	C21	1.730309
O3	C9	1.329743
O3	C14	1.417196
O4	C11	1.220202
O5	C19	1.212890
N6	N7	1.348216
N6	C9	1.332281
N6	C15	1.445150
N7	C10	1.309326
C8	C11	1.445864
C8	C10	1.424492
C8	C9	1.399422
C10	C13	1.484570
C11	C12	1.498051
C12	C18	1.387096
C12	C16	1.393368
C13	H31	1.089983
C13	H32	1.088597
C13	H30	1.089939
C14	C19	1.514588
C14	H34	1.092239
C14	H33	1.091846
C15	H35	1.084547
C15	H37	1.088969
C15	H36	1.085386
C16	C17	1.395101
C17	C21	1.397731
C17	C23	1.495909
C18	H38	1.082306
C18	C22	1.381821
C19	C20	1.478729
C20	C24	1.395749
C20	C25	1.397231
C21	C22	1.382731
C22	H39	1.080867
C23	H40	1.090528
C23	H41	1.084919
C23	H42	1.090541
C24	H43	1.081980
C24	C27	1.382476
C25	H44	1.082558
C25	C28	1.383113
C26	C27	1.394522
C26	C28	1.394273
C26	C29	1.496106
C27	H45	1.082993
C28	H46	1.083051
C29	H47	1.088906
C29	H49	1.089725
C29	H48	1.092022

Solvation input


CPCM Dielectric	-0.04372833Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08579391	Eh
Nuclear Repulsion	3119.48324390	Eh
Electronic Energy	-5225.56903781	Eh
One Electron Energy	-9088.92042542	Eh
Two Electron Energy	3863.35138762	Eh
Potential Energy	-4205.78638489	Eh
Kinetic Energy	2099.70059098	Eh
Virial Ratio	2.00304101
Dispersion correction	-0.029490506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04739	-7.25283	-2.20544
y	-21.87037	20.51392	-1.35646
z	1.20541	0.40979	1.61520
μ [Debye]			7.75679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08579391	Eh
Final Single Point Energy	-2106.11528441
CPCM Dielectric	-0.04372833	Eh
Nuclear Repulsion	3119.4832439	Eh
Dispersion correction	-0.029490506	Eh

Report data

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