anilofos_CONF46_water

Title:	anilofos_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369023
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19ClNO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
anilofos_CONF46_water
Cl	4.756369	2.287248	0.727800
S	-2.349463	0.595412	-1.643394
S	-4.255271	1.507347	0.868006
P	-2.516348	0.833032	0.417223
O	-1.298055	-2.257683	-1.674203
O	-1.236683	1.671152	0.885735
O	-2.057580	-0.552076	1.076296
N	0.598793	-1.722218	-0.558696
C	0.837155	-3.111233	-0.120646
C	1.592470	-0.753333	-0.247933
C	2.046338	-3.710335	-0.822068
C	0.955206	-3.214277	1.392110
C	-0.474388	-1.424499	-1.321591
C	-0.627659	0.018212	-1.773570
C	1.585270	-0.108290	0.982922
C	2.584483	-0.456185	-1.174684
C	2.559339	0.829219	1.287721
C	3.560305	0.484024	-0.883462
C	3.538893	1.115846	0.349976
C	-1.122925	3.053831	0.536301
C	-2.989392	-1.635647	1.170672
H	-0.045642	-3.669257	-0.424333
H	2.973733	-3.211336	-0.537114
H	1.945724	-3.658501	-1.906542
H	2.142058	-4.761030	-0.546823
H	0.088707	-2.780645	1.892807
H	1.007264	-4.266736	1.672358
H	1.855180	-2.730985	1.774030
H	0.031156	0.730077	-1.285188
H	-0.397599	0.059424	-2.841251
H	0.813112	-0.327973	1.706767
H	2.589602	-0.953011	-2.136184
H	2.547053	1.331353	2.245303
H	4.324514	0.716322	-1.612271
H	-0.141833	3.378033	0.872198
H	-1.196868	3.201078	-0.542222
H	-1.891150	3.644594	1.035046
H	-3.753617	-1.419660	1.916742
H	-3.468859	-1.843987	0.213649
H	-2.417646	-2.507367	1.478856

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	C19	1.731237
S2	P4	2.080975
S2	C14	1.820636
S3	P4	1.918791
P4	O6	1.599841
P4	O7	1.601053
O5	C13	1.223502
O6	C20	1.430680
O7	C21	1.432238
N8	C10	1.422219
N8	C9	1.475828
N8	C13	1.349949
C9	C12	1.520850
C9	C11	1.520868
C9	H22	1.087634
C10	C16	1.389696
C10	C15	1.389653
C11	H23	1.090990
C11	H25	1.090359
C11	H24	1.090364
C12	H27	1.090376
C12	H28	1.090590
C12	H26	1.090667
C13	C14	1.519603
C14	H30	1.092963
C14	H29	1.085959
C15	H31	1.080944
C15	C17	1.385870
C16	C18	1.386013
C16	H32	1.082287
C17	H33	1.081320
C17	C19	1.386018
C18	H34	1.081268
C18	C19	1.386011
C20	H35	1.086497
C20	H37	1.089916
C20	H36	1.091037
C21	H40	1.087091
C21	H38	1.089638
C21	H39	1.090499

Solvation input


CPCM Dielectric	-0.03675451Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2385.42170815	Eh
Nuclear Repulsion	2492.07749141	Eh
Electronic Energy	-4877.49919956	Eh
One Electron Energy	-8240.99477208	Eh
Two Electron Energy	3363.49557253	Eh
Potential Energy	-4764.61577390	Eh
Kinetic Energy	2379.19406576	Eh
Virial Ratio	2.00261754
Dispersion correction	-0.026260444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.00283	-0.16220	2.84063
y	-22.03334	21.71790	-0.31545
z	1.20542	-1.13530	0.07012
μ [Debye]			7.26689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.42170815	Eh
Final Single Point Energy	-2385.44796859
CPCM Dielectric	-0.03675451	Eh
Nuclear Repulsion	2492.07749141	Eh
Dispersion correction	-0.026260444	Eh

Report data

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