benzofenap_CONF279_water

Title:	benzofenap_CONF279_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377270
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_CONF279_water
Cl	0.797144	2.711546	-2.162872
Cl	-4.398666	1.336744	-1.658539
O	1.220539	-0.452481	-1.168632
O	1.070856	2.857533	1.819003
O	1.923560	-2.472811	0.476607
N	3.426998	0.025286	-0.790130
N	4.244869	0.844627	-0.101566
C	2.096881	1.314041	0.391805
C	2.144530	0.258211	-0.522694
C	3.470285	1.609499	0.626780
C	0.979861	2.099441	0.864967
C	-0.342613	1.981810	0.174159
C	4.053083	2.640403	1.522750
C	0.204746	-1.114219	-0.435568
C	3.958908	-0.939040	-1.725333
C	-0.529752	2.168586	-1.190550
C	-1.765055	1.988432	-1.820447
C	-1.449291	1.671270	0.958250
C	0.733318	-2.243583	0.418860
C	-0.254936	-3.034581	1.182241
C	-2.825248	1.618334	-0.992171
C	-2.685909	1.474302	0.379954
C	-1.905867	2.201450	-3.294570
C	-1.617625	-2.725335	1.187378
C	0.186386	-4.129679	1.925927
C	-2.068119	-4.584510	2.667479
C	-2.505785	-3.490980	1.920574
C	-0.708242	-4.892074	2.653703
C	-3.034881	-5.390213	3.476466
H	3.803929	2.449946	2.566560
H	5.137675	2.645703	1.430272
H	3.688678	3.638879	1.280299
H	-0.354185	-0.425322	0.199058
H	-0.494619	-1.502654	-1.177449
H	3.620777	-1.943567	-1.487908
H	3.667338	-0.695465	-2.745106
H	5.041009	-0.907805	-1.655555
H	-1.331587	1.539265	2.025788
H	-3.535430	1.204995	0.991773
H	-1.700990	3.239650	-3.558754
H	-1.201410	1.581016	-3.848381
H	-2.903110	1.963991	-3.650988
H	-2.005804	-1.884472	0.626290
H	1.236080	-4.392353	1.933744
H	-3.558164	-3.234869	1.913735
H	-0.346986	-5.741413	3.220357
H	-3.930210	-5.632294	2.903524
H	-2.589824	-6.321156	3.823881
H	-3.361278	-4.831550	4.355932

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	1.732302
Cl2	C21	1.731757
O3	C9	1.332696
O3	C14	1.416727
O4	C11	1.221953
O5	C19	1.213489
N6	C9	1.330601
N6	C15	1.444804
N6	N7	1.346979
N7	C10	1.309770
C8	C9	1.397625
C8	C11	1.445154
C8	C10	1.424341
C10	C13	1.484984
C11	C12	1.496660
C12	C18	1.391391
C12	C16	1.390085
C13	H30	1.089904
C13	H31	1.088540
C13	H32	1.090196
C14	C19	1.511588
C14	H33	1.090749
C14	H34	1.091046
C15	H36	1.088246
C15	H37	1.084798
C15	H35	1.086176
C16	C17	1.398284
C17	C23	1.496076
C17	C21	1.395358
C18	H38	1.082089
C18	C22	1.379292
C19	C20	1.478200
C20	C25	1.395376
C20	C24	1.397348
C21	C22	1.386682
C22	H39	1.080988
C23	H42	1.085318
C23	H40	1.090700
C23	H41	1.089910
C24	H43	1.082845
C24	C27	1.382974
C25	H44	1.082089
C25	C28	1.382484
C26	C28	1.394292
C26	C29	1.496077
C26	C27	1.394714
C27	H45	1.083116
C28	H46	1.083042
C29	H48	1.088774
C29	H49	1.091833
C29	H47	1.090174

Solvation input


CPCM Dielectric	-0.04395418Eh
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	-2106.08429055	Eh
Nuclear Repulsion	3130.11076505	Eh
Electronic Energy	-5236.19505561	Eh
One Electron Energy	-9110.92779011	Eh
Two Electron Energy	3874.73273450	Eh
Potential Energy	-4205.80047523	Eh
Kinetic Energy	2099.71618468	Eh
Virial Ratio	2.00303284
Dispersion correction	-0.028959750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.90243	-6.87948	-2.97705
y	-23.37230	20.89627	-2.47603
z	13.57903	-14.25283	-0.67380
μ [Debye]			9.99012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08429055	Eh
Final Single Point Energy	-2106.1132503
CPCM Dielectric	-0.04395418	Eh
Nuclear Repulsion	3130.11076505	Eh
Dispersion correction	-0.028959750	Eh

Report data

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