Isoxathion_CONF117_water

Title:	Isoxathion_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382758
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF117_water
S	-4.310174	-0.504424	0.084171
P	-2.491399	-0.169687	-0.392167
O	-1.524476	-0.598064	0.860751
O	-2.042410	1.303625	-0.768656
O	-1.878694	-0.916777	-1.650374
O	1.692643	-0.345402	1.871651
N	0.369703	-0.598089	2.078451
C	1.904394	0.007073	0.597248
C	3.264577	0.320120	0.189791
C	-0.195932	-0.399150	0.925495
C	0.723244	-0.009274	-0.073599
C	-2.584928	2.479006	-0.121543
C	-2.262305	-2.262953	-2.013088
C	3.517841	0.665134	-1.138980
C	4.320839	0.283793	1.101798
C	4.804718	0.968351	-1.548273
C	5.606791	0.587990	0.684412
C	-2.105500	2.641938	1.299234
C	-1.772841	-3.295516	-1.029359
C	5.853382	0.930011	-0.638075
H	0.550293	0.219381	-1.110498
H	-2.248309	3.306335	-0.742371
H	-3.674394	2.440482	-0.171061
H	-3.347101	-2.303629	-2.125248
H	-1.815655	-2.414738	-2.993164
H	2.708808	0.696835	-1.857487
H	4.150701	0.021397	2.137419
H	-2.448445	3.608106	1.670356
H	-2.506983	1.877510	1.964801
H	-1.017297	2.628968	1.361645
H	-1.986292	-4.285816	-1.432074
H	-0.696555	-3.223071	-0.872852
H	-2.275891	-3.221261	-0.065019
H	4.989043	1.233991	-2.580549
H	6.419580	0.557068	1.397593
H	6.859215	1.165911	-0.959157

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.909683
P2	O4	1.585555
P2	O3	1.639589
P2	O5	1.586391
O3	C10	1.344912
O4	C12	1.447274
O5	C13	1.445997
O6	N7	1.362640
O6	C8	1.339097
N7	C10	1.299549
C8	C9	1.454000
C8	C11	1.358462
C9	C14	1.395998
C9	C15	1.395982
C10	C11	1.412472
C11	H21	1.075804
C12	C18	1.508312
C12	H22	1.087756
C12	H23	1.091271
C13	H24	1.091337
C13	H25	1.087697
C13	C19	1.507808
C14	C16	1.384021
C14	H26	1.082493
C15	H27	1.081808
C15	C17	1.385792
C16	H34	1.081727
C16	C20	1.389110
C17	C20	1.388077
C17	H35	1.081762
C18	H28	1.090332
C18	H30	1.090068
C18	H29	1.090192
C19	H32	1.090016
C19	H31	1.090154
C19	H33	1.090195
C20	H36	1.081870

Solvation input


CPCM Dielectric	-0.02797826Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1600.37941820	Eh
Nuclear Repulsion	1897.24323653	Eh
Electronic Energy	-3497.62265472	Eh
One Electron Energy	-5967.71212572	Eh
Two Electron Energy	2470.08947100	Eh
Potential Energy	-3195.65277165	Eh
Kinetic Energy	1595.27335346	Eh
Virial Ratio	2.00320075
Dispersion correction	-0.016894017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.33727	-4.60500	1.73227
y	2.38068	-1.53235	0.84833
z	-5.48610	3.33967	-2.14643
μ [Debye]			7.33501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3794182	Eh
Final Single Point Energy	-1600.39631221
CPCM Dielectric	-0.02797826	Eh
Nuclear Repulsion	1897.24323653	Eh
Dispersion correction	-0.016894017	Eh

Report data

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