Isoxathion_CONF79_water

Title:	Isoxathion_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382702
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_CONF79_water
S	-3.977162	-0.811714	1.187779
P	-2.535795	-0.327977	0.028057
O	-1.229021	0.091208	0.927835
O	-2.753998	0.871266	-0.984127
O	-1.969325	-1.400710	-0.996288
O	1.498790	1.385598	-0.657430
N	0.160837	1.369128	-0.413503
C	2.113314	0.410379	0.029911
C	3.560063	0.308836	-0.079923
C	-0.016896	0.377562	0.407459
C	1.182979	-0.284509	0.735577
C	-3.615966	1.996526	-0.705222
C	-2.050471	-2.822646	-0.745996
C	4.227753	-0.716927	0.591933
C	4.296651	1.231405	-0.826062
C	5.607360	-0.811228	0.525939
C	5.677396	1.130845	-0.886832
C	-3.101160	2.883490	0.401000
C	-1.091528	-3.283347	0.322318
C	6.336799	0.112985	-0.211261
H	1.315923	-1.126444	1.393102
H	-3.660972	2.538118	-1.647794
H	-4.617957	1.626969	-0.480441
H	-3.079619	-3.081582	-0.491273
H	-1.816396	-3.280665	-1.704557
H	3.670915	-1.442466	1.170994
H	3.803201	2.034673	-1.356789
H	-3.754540	3.752872	0.476591
H	-3.110112	2.384140	1.370276
H	-2.092355	3.239838	0.197105
H	-1.345046	-2.884132	1.304877
H	-1.141997	-4.370476	0.388513
H	-0.063682	-3.010321	0.084854
H	6.115001	-1.607713	1.053290
H	6.239765	1.853800	-1.462575
H	7.415424	0.041003	-0.256969

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	1.912196
P2	O3	1.641029
P2	O5	1.587743
P2	O4	1.584397
O3	C10	1.349828
O4	C12	1.444641
O5	C13	1.446075
O6	N7	1.360107
O6	C8	1.342062
N7	C10	1.299527
C8	C9	1.454461
C8	C11	1.358807
C9	C15	1.396574
C9	C14	1.396206
C10	C11	1.409148
C11	H21	1.076507
C12	H22	1.088021
C12	H23	1.091368
C12	C18	1.508462
C13	H24	1.091365
C13	H25	1.087847
C13	C19	1.507684
C14	C16	1.384400
C14	H26	1.082491
C15	C17	1.385735
C15	H27	1.081852
C16	C20	1.389142
C16	H34	1.081752
C17	H35	1.081852
C17	C20	1.388253
C18	H30	1.089149
C18	H29	1.090379
C18	H28	1.090158
C19	H33	1.089679
C19	H32	1.090311
C19	H31	1.090443
C20	H36	1.081990

Solvation input


CPCM Dielectric	-0.02789827Eh
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	-1600.37653450	Eh
Nuclear Repulsion	1881.72706417	Eh
Electronic Energy	-3482.10359867	Eh
One Electron Energy	-5937.49873802	Eh
Two Electron Energy	2455.39513935	Eh
Potential Energy	-3195.64702774	Eh
Kinetic Energy	1595.27049324	Eh
Virial Ratio	2.00320074
Dispersion correction	-0.016364210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.65432	-3.72329	1.93103
y	-2.84244	1.81376	-1.02868
z	-0.07462	0.04155	-0.03307
μ [Debye]			5.56192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3765345	Eh
Final Single Point Energy	-1600.39289871
CPCM Dielectric	-0.02789827	Eh
Nuclear Repulsion	1881.72706417	Eh
Dispersion correction	-0.016364210	Eh

Report data

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