Phorate_CONF8_octanol

Title:	Phorate_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310754
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF8_octanol
S	0.096598	0.248831	-1.468772
S	2.529531	-1.560850	-0.885743
S	0.218388	1.385704	1.761373
P	-0.798179	0.459443	0.412906
O	-2.198829	1.113059	-0.007666
O	-1.246692	-0.988548	0.912695
C	-2.440678	2.534130	0.017885
C	-1.582673	-2.110691	0.070867
C	1.879260	0.100805	-1.095507
C	2.361434	-1.824969	0.904369
C	-1.767922	3.275480	-1.111168
C	-2.853608	-1.918211	-0.719386
C	3.332517	-1.017424	1.740644
H	-2.130774	2.933503	0.985769
H	-3.523360	2.627943	-0.050481
H	-1.687546	-2.943211	0.764769
H	-0.739662	-2.332652	-0.587332
H	2.370338	0.530082	-1.969330
H	2.118349	0.747344	-0.248787
H	1.330666	-1.644943	1.206689
H	2.536926	-2.893589	1.037836
H	-0.681740	3.269587	-1.022080
H	-2.040378	2.867070	-2.084567
H	-2.093582	4.316361	-1.083615
H	-3.100258	-2.860752	-1.210226
H	-3.691935	-1.648998	-0.076725
H	-2.754769	-1.163638	-1.500166
H	3.180890	0.055448	1.621737
H	3.192930	-1.246898	2.798766
H	4.365492	-1.246378	1.479593

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	P4	2.094205
S1	C9	1.827327
S2	C10	1.817283
S2	C9	1.796650
S3	P4	1.926066
P4	O5	1.601847
P4	O6	1.596130
O5	C7	1.441730
O6	C8	1.442485
C7	C11	1.508960
C7	H14	1.091943
C7	H15	1.088887
C8	C12	1.508915
C8	H17	1.092319
C8	H16	1.088847
C9	H19	1.091838
C9	H18	1.090414
C10	C13	1.514756
C10	H21	1.091128
C10	H20	1.089169
C11	H24	1.090984
C11	H23	1.090200
C11	H22	1.089845
C12	H25	1.090937
C12	H27	1.090306
C12	H26	1.090083
C13	H29	1.091680
C13	H28	1.090039
C13	H30	1.089773

Solvation input


CPCM Dielectric	-0.01493135Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.55983483	Eh
Nuclear Repulsion	1447.77750796	Eh
Electronic Energy	-3411.33734279	Eh
One Electron Energy	-5586.96526549	Eh
Two Electron Energy	2175.62792270	Eh
Potential Energy	-3922.29176513	Eh
Kinetic Energy	1958.73193030	Eh
Virial Ratio	2.00246481
Dispersion correction	-0.015306551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27930	1.63686	-0.64245
y	-1.37432	1.17085	-0.20347
z	-0.62629	-0.18586	-0.81215
μ [Debye]			2.68243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.55983483	Eh
CPCM Dielectric	-0.01493135	Eh
Nuclear Repulsion	1447.77750796	Eh
Dispersion correction	-0.015306551	Eh

Report data

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