Fosthiazate_CONF201_octanol

Title:	Fosthiazate_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383308
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_CONF201_octanol
S	1.611626	0.225500	0.768293
S	-3.433402	0.541430	0.541843
P	0.440020	-0.738201	-0.635590
O	0.328638	-2.216276	-0.059291
O	0.887556	-0.569342	-2.039422
O	-1.390056	-0.595996	1.767040
N	-1.173133	-0.202432	-0.482838
C	-1.833585	0.524283	-1.569159
C	2.006942	1.813489	-0.104640
C	-3.319935	0.463786	-1.266795
C	1.555372	2.987646	0.753287
C	-1.826376	-0.187393	0.722084
C	3.494468	1.839497	-0.404557
C	0.054861	3.064241	0.974673
C	1.227668	-3.279732	-0.454569
C	2.536282	-3.244664	0.294897
H	-1.621212	0.057966	-2.527058
H	-1.485572	1.558068	-1.596238
H	1.449747	1.820795	-1.043118
H	-3.850349	1.300645	-1.714100
H	-3.767036	-0.466018	-1.614980
H	2.079634	2.966956	1.713176
H	1.892332	3.895391	0.242932
H	3.753333	2.774426	-0.905998
H	3.782734	1.017399	-1.058732
H	4.090054	1.775257	0.507262
H	-0.486651	3.058913	0.026436
H	-0.310385	2.232157	1.576534
H	-0.210021	3.983971	1.497305
H	0.680157	-4.194263	-0.232716
H	1.388962	-3.240919	-1.532944
H	3.102095	-4.144235	0.048598
H	3.147604	-2.385144	0.021821
H	2.380868	-3.234577	1.373715

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	1.854723
S1	P3	2.066946
S2	C10	1.813856
S2	C12	1.773754
P3	O5	1.483087
P3	N7	1.706647
P3	O4	1.590356
O4	C15	1.447563
O6	C12	1.203854
N7	C12	1.370689
N7	C8	1.464379
C8	C10	1.517999
C8	H18	1.091127
C8	H17	1.086335
C9	C11	1.522695
C9	C13	1.517683
C9	H19	1.091449
C10	H20	1.087085
C10	H21	1.088884
C11	H23	1.094534
C11	H22	1.093922
C11	C14	1.518688
C13	H26	1.090992
C13	H24	1.092038
C13	H25	1.089444
C14	H29	1.090509
C14	H28	1.089956
C14	H27	1.091978
C15	H31	1.091061
C15	C16	1.508443
C15	H30	1.088740
C16	H32	1.090887
C16	H34	1.090002
C16	H33	1.089523

Solvation input


CPCM Dielectric	-0.03094753Eh
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	-1772.21108470	Eh
Nuclear Repulsion	1708.23579653	Eh
Electronic Energy	-3480.44688123	Eh
One Electron Energy	-5836.78091031	Eh
Two Electron Energy	2356.33402908	Eh
Potential Energy	-3539.44032292	Eh
Kinetic Energy	1767.22923822	Eh
Virial Ratio	2.00281902
Dispersion correction	-0.017753458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.73618	-14.74194	-0.00575
y	8.73865	-7.93952	0.79913
z	-3.93968	2.38721	-1.55248
μ [Debye]			4.43820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.2110847	Eh
Final Single Point Energy	-1772.22883816
CPCM Dielectric	-0.03094753	Eh
Nuclear Repulsion	1708.23579653	Eh
Dispersion correction	-0.017753458	Eh

Report data

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