Fosthiazate_CONF318_octanol

Title:	Fosthiazate_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383296
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_CONF318_octanol
S	1.340595	1.393433	-1.001605
S	-3.359217	-0.132323	0.988905
P	0.354073	-0.406185	-1.117917
O	1.113110	-1.343251	-0.091790
O	0.283600	-0.834209	-2.533143
O	-0.875130	-0.432965	1.777761
N	-1.239251	-0.262812	-0.499717
C	-2.300327	0.196900	-1.399883
C	1.478999	1.795488	0.803836
C	-3.604083	-0.292119	-0.800531
C	2.944357	2.058381	1.127175
C	-1.601100	-0.303187	0.824871
C	0.579953	2.978117	1.109758
C	3.835540	0.833542	1.017555
C	0.827784	-2.760983	-0.001561
C	1.290832	-3.252922	1.343802
H	-2.159933	-0.211678	-2.396751
H	-2.285610	1.287221	-1.463042
H	1.145813	0.925083	1.366806
H	-4.445649	0.316808	-1.122513
H	-3.799886	-1.334464	-1.048910
H	3.325666	2.866603	0.495910
H	2.975432	2.437575	2.153117
H	0.639528	3.219558	2.172824
H	-0.462790	2.764362	0.874822
H	0.878651	3.865353	0.549122
H	4.855007	1.071441	1.323209
H	3.479522	0.026002	1.659959
H	3.880387	0.451636	-0.002942
H	-0.240527	-2.945139	-0.136599
H	1.361542	-3.264171	-0.808983
H	1.144733	-4.331968	1.397879
H	2.351568	-3.052924	1.499294
H	0.725764	-2.796664	2.155913

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	C9	1.854837
S1	P3	2.055573
S2	C12	1.774000
S2	C10	1.813167
P3	N7	1.715053
P3	O5	1.480215
P3	O4	1.583403
O4	C15	1.448971
O6	C12	1.204937
N7	C8	1.465441
N7	C12	1.373717
C8	H18	1.092248
C8	H17	1.086459
C8	C10	1.515962
C9	H19	1.088831
C9	C11	1.523461
C9	C13	1.516734
C10	H21	1.089272
C10	H20	1.087519
C11	H23	1.094217
C11	H22	1.094127
C11	C14	1.518702
C13	H25	1.090045
C13	H24	1.091766
C13	H26	1.091202
C14	H29	1.090540
C14	H28	1.091583
C14	H27	1.090566
C15	C16	1.505463
C15	H31	1.090883
C15	H30	1.092445
C16	H33	1.090568
C16	H32	1.090234
C16	H34	1.089494

Solvation input


CPCM Dielectric	-0.02844689Eh
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	-1772.21242672	Eh
Nuclear Repulsion	1707.37881869	Eh
Electronic Energy	-3479.59124541	Eh
One Electron Energy	-5834.62239380	Eh
Two Electron Energy	2355.03114839	Eh
Potential Energy	-3539.43643939	Eh
Kinetic Energy	1767.22401267	Eh
Virial Ratio	2.00282274
Dispersion correction	-0.018213240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.72717	-13.79023	-1.06306
y	1.57081	-1.42979	0.14102
z	9.03269	-8.58457	0.44812
μ [Debye]			2.95417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21242672	Eh
Final Single Point Energy	-1772.23063996
CPCM Dielectric	-0.02844689	Eh
Nuclear Repulsion	1707.37881869	Eh
Dispersion correction	-0.018213240	Eh

Report data

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