Isoxathion_CONF8_octanol

Title:	Isoxathion_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382768
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_CONF8_octanol
S	-2.372220	-0.630296	2.230007
P	-2.380734	0.057164	0.448603
O	-1.051512	0.946237	0.043569
O	-3.484079	1.156115	0.195030
O	-2.513769	-0.961218	-0.761275
O	1.785454	-0.932275	-0.094156
N	0.429439	-0.829765	-0.050231
C	2.343145	0.284521	-0.081013
C	3.795179	0.366442	-0.117854
C	0.187329	0.445679	-0.008417
C	1.363548	1.224225	-0.026381
C	-3.810664	1.732297	-1.093103
C	-2.398608	-2.396009	-0.643633
C	4.585960	-0.783375	-0.065213
C	4.410659	1.616324	-0.203158
C	5.967131	-0.678057	-0.096252
C	5.791206	1.713807	-0.233340
C	-5.024025	1.066517	-1.691164
C	-3.754362	-3.034290	-0.481587
C	6.573887	0.567573	-0.179717
H	1.446901	2.297111	0.007966
H	-4.006442	2.784443	-0.889878
H	-2.956416	1.683277	-1.770994
H	-1.914181	-2.720502	-1.563639
H	-1.741447	-2.650475	0.187861
H	4.132981	-1.763571	0.004306
H	3.812991	2.517787	-0.249275
H	-5.872640	1.096762	-1.007429
H	-5.308441	1.601701	-2.598110
H	-4.831550	0.029386	-1.963397
H	-4.426952	-2.768663	-1.297840
H	-3.639382	-4.119023	-0.485045
H	-4.220445	-2.751227	0.462549
H	6.571052	-1.574970	-0.053314
H	6.257856	2.687848	-0.300515
H	7.653119	0.645571	-0.203083

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	1.909470
P2	O3	1.649647
P2	O4	1.577771
P2	O5	1.587011
O3	C10	1.337157
O4	C12	1.448423
O5	C13	1.444205
O6	C8	1.338576
O6	N7	1.360593
N7	C10	1.298893
C8	C9	1.454810
C8	C11	1.358543
C9	C14	1.396490
C9	C15	1.395814
C10	C11	1.410655
C11	H21	1.076667
C12	H23	1.091640
C12	C18	1.507708
C12	H22	1.089330
C13	H24	1.089209
C13	C19	1.507226
C13	H25	1.089952
C14	H26	1.082038
C14	C16	1.385528
C15	C17	1.384314
C15	H27	1.082575
C16	H34	1.082135
C16	C20	1.388061
C17	H35	1.082142
C17	C20	1.388999
C18	H30	1.089403
C18	H28	1.090209
C18	H29	1.090810
C19	H32	1.090815
C19	H33	1.090298
C19	H31	1.090506
C20	H36	1.082299

Solvation input


CPCM Dielectric	-0.02354436Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38744728	Eh
Nuclear Repulsion	1853.74522746	Eh
Electronic Energy	-3454.13267474	Eh
One Electron Energy	-5881.65706483	Eh
Two Electron Energy	2427.52439009	Eh
Potential Energy	-3195.66120178	Eh
Kinetic Energy	1595.27375450	Eh
Virial Ratio	2.00320553
Dispersion correction	-0.015400731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52046	7.44419	0.92372
y	-2.66270	3.61199	0.94929
z	-11.64619	9.52570	-2.12049
μ [Debye]			6.35495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38744728	Eh
Final Single Point Energy	-1600.40284801
CPCM Dielectric	-0.02354436	Eh
Nuclear Repulsion	1853.74522746	Eh
Dispersion correction	-0.015400731	Eh

Report data

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