Fosthiazate_CONF397_octanol

Title:	Fosthiazate_CONF397_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383286
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF397_octanol
S	1.707238	0.662449	1.023682
S	-3.312134	-0.045584	0.758054
P	0.745771	-0.487392	-0.400221
O	1.032152	-1.926432	0.213263
O	1.145809	-0.230047	-1.804697
O	-1.038806	-0.603869	1.991757
N	-0.949774	-0.302112	-0.274794
C	-1.764960	0.191868	-1.382843
C	2.446083	2.026257	0.011156
C	-3.196137	-0.191858	-1.048195
C	1.639865	3.308382	0.157655
C	-1.578097	-0.366319	0.940369
C	3.885792	2.192601	0.466694
C	0.215096	3.222549	-0.359274
C	0.273701	-3.105983	-0.129121
C	0.272012	-3.423237	-1.605279
H	-1.457967	-0.265761	-2.319799
H	-1.663257	1.274464	-1.472353
H	2.432848	1.695468	-1.027657
H	-3.909189	0.476692	-1.524622
H	-3.420183	-1.217132	-1.339705
H	1.642854	3.624976	1.204512
H	2.178973	4.082774	-0.396916
H	4.359573	2.984660	-0.115876
H	4.462284	1.280040	0.320599
H	3.951032	2.473556	1.519033
H	0.187639	2.881636	-1.395977
H	-0.391912	2.541320	0.239294
H	-0.267501	4.199836	-0.321973
H	0.753603	-3.905702	0.432616
H	-0.745499	-3.005628	0.249589
H	-0.198014	-4.396170	-1.748320
H	-0.297321	-2.700947	-2.189613
H	1.283095	-3.479562	-2.007580

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	P3	2.067378
S1	C9	1.852316
S2	C10	1.815871
S2	C12	1.772849
P3	O4	1.590350
P3	O5	1.482838
P3	N7	1.710244
O4	C15	1.443543
O6	C12	1.205272
N7	C12	1.369501
N7	C8	1.461615
C8	C10	1.519047
C8	H18	1.091041
C8	H17	1.086994
C9	H19	1.090288
C9	C11	1.521609
C9	C13	1.519193
C10	H20	1.087375
C10	H21	1.089202
C11	H22	1.093687
C11	H23	1.094472
C11	C14	1.518074
C13	H26	1.091150
C13	H24	1.091427
C13	H25	1.089245
C14	H28	1.091245
C14	H29	1.090588
C14	H27	1.091663
C15	C16	1.509866
C15	H30	1.088763
C15	H31	1.091907
C16	H34	1.089636
C16	H33	1.089628
C16	H32	1.089947

Solvation input


CPCM Dielectric	-0.03148800Eh
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	-1772.21189191	Eh
Nuclear Repulsion	1714.74021068	Eh
Electronic Energy	-3486.95210259	Eh
One Electron Energy	-5849.53252063	Eh
Two Electron Energy	2362.58041804	Eh
Potential Energy	-3539.44878530	Eh
Kinetic Energy	1767.23689339	Eh
Virial Ratio	2.00281513
Dispersion correction	-0.018178942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07196	-8.22641	-1.15445
y	7.75996	-7.51993	0.24003
z	-10.84180	9.08679	-1.75502
μ [Debye]			5.37423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21189191	Eh
Final Single Point Energy	-1772.23007085
CPCM Dielectric	-0.031488	Eh
Nuclear Repulsion	1714.74021068	Eh
Dispersion correction	-0.018178942	Eh

Report data

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