benzofenap_CONF21_water

Title:	benzofenap_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377290
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_CONF21_water
Cl	-0.838116	0.220163	-1.157862
Cl	-3.627823	4.718341	-0.059840
O	3.149367	-1.289583	0.888717
O	0.757560	0.315581	2.328680
O	1.729520	-2.171400	-1.206963
N	3.834606	0.293059	-0.591969
N	3.521333	1.497335	-1.109328
C	1.942388	0.864353	0.370665
C	2.931961	-0.121920	0.292605
C	2.382466	1.847616	-0.565215
C	0.818212	0.929824	1.273520
C	-0.311173	1.845189	0.917538
C	1.766513	3.151702	-0.930716
C	2.072001	-2.171998	1.138733
C	5.008115	-0.427160	-1.028312
C	-1.122480	1.626497	-0.186412
C	-2.172436	2.475841	-0.543489
C	-0.579207	2.934709	1.735307
C	1.324912	-2.543824	-0.124788
C	0.109914	-3.369790	0.021143
C	-2.371330	3.577051	0.289145
C	-1.599652	3.808778	1.418085
C	-3.006754	2.189385	-1.750898
C	-0.323941	-3.838946	1.263001
C	-0.631871	-3.696087	-1.115055
C	-2.207905	-4.944555	0.227343
C	-1.464846	-4.614098	1.360229
C	-1.773136	-4.469719	-1.009625
C	-3.426403	-5.804845	0.343394
H	2.457478	3.721701	-1.549964
H	0.845058	3.021751	-1.499113
H	1.527010	3.751629	-0.053548
H	2.523238	-3.073738	1.558550
H	1.396478	-1.766852	1.891426
H	5.753926	-0.487222	-0.237830
H	4.742688	-1.432670	-1.348297
H	5.434013	0.106343	-1.871685
H	0.032260	3.117732	2.608917
H	-1.793950	4.666950	2.046033
H	-3.759199	2.952989	-1.920682
H	-2.388335	2.130120	-2.646791
H	-3.523363	1.234332	-1.649494
H	0.219814	-3.608439	2.169702
H	-0.319586	-3.342118	-2.088672
H	-1.785679	-4.967170	2.332576
H	-2.338034	-4.709770	-1.901860
H	-4.019181	-5.790148	-0.569675
H	-3.147542	-6.841957	0.540056
H	-4.061847	-5.484741	1.169322

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	1.732730
Cl2	C21	1.732948
O3	C9	1.328929
O3	C14	1.414879
O4	C11	1.222430
O5	C19	1.213882
N6	N7	1.347620
N6	C9	1.330206
N6	C15	1.444380
N7	C10	1.309875
C8	C10	1.427006
C8	C11	1.443331
C8	C9	1.399315
C10	C13	1.487827
C11	C12	1.496705
C12	C16	1.387354
C12	C18	1.388396
C13	H30	1.088944
C13	H31	1.090432
C13	H32	1.089357
C14	H33	1.092244
C14	H34	1.089505
C14	C19	1.514226
C15	H37	1.085031
C15	H36	1.088068
C15	H35	1.088441
C16	C17	1.396888
C17	C23	1.495319
C17	C21	1.394812
C18	C22	1.380556
C18	H38	1.081935
C19	C20	1.476393
C20	C25	1.395586
C20	C24	1.396620
C21	C22	1.386971
C22	H39	1.080985
C23	H41	1.090220
C23	H40	1.085399
C23	H42	1.090548
C24	C27	1.382743
C24	H43	1.082086
C25	C28	1.382790
C25	H44	1.082010
C26	C29	1.496096
C26	C28	1.394483
C26	C27	1.394550
C27	H45	1.083075
C28	H46	1.082967
C29	H49	1.090143
C29	H48	1.091806
C29	H47	1.088713

Solvation input


CPCM Dielectric	-0.03966172Eh
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	-2106.08604017	Eh
Nuclear Repulsion	3128.32527905	Eh
Electronic Energy	-5234.41131923	Eh
One Electron Energy	-9109.32228801	Eh
Two Electron Energy	3874.91096879	Eh
Potential Energy	-4205.80451222	Eh
Kinetic Energy	2099.71847204	Eh
Virial Ratio	2.00303258
Dispersion correction	-0.029054659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01170	-4.93227	-0.92056
y	-22.56843	21.07772	-1.49071
z	-1.28835	1.83809	0.54975
μ [Debye]			4.66742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08604017	Eh
Final Single Point Energy	-2106.11509483
CPCM Dielectric	-0.03966172	Eh
Nuclear Repulsion	3128.32527905	Eh
Dispersion correction	-0.029054659	Eh

Report data

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