Fosthiazate_CONF472_water

Title:	Fosthiazate_CONF472_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383222
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_CONF472_water
S	1.637169	0.655268	0.958886
S	-3.360926	-0.371808	0.453851
P	0.787903	-0.620573	-0.417351
O	1.086054	-1.998239	0.310720
O	1.236492	-0.470809	-1.824948
O	-1.185550	-0.897574	1.851391
N	-0.909908	-0.426556	-0.377872
C	-1.656656	0.102852	-1.520014
C	1.633329	2.226858	-0.027643
C	-3.090820	-0.363628	-1.341276
C	1.383029	3.360397	0.962612
C	-1.635536	-0.614256	0.766823
C	2.936996	2.351826	-0.790748
C	1.339481	4.723205	0.286806
C	1.001553	-3.265066	-0.389772
C	-0.397205	-3.617721	-0.832447
H	-1.250443	-0.276483	-2.453105
H	-1.598415	1.192099	-1.528633
H	0.792178	2.179169	-0.722914
H	-3.790833	0.315688	-1.820966
H	-3.244027	-1.368357	-1.731293
H	0.435785	3.179495	1.473728
H	2.161690	3.356926	1.730759
H	3.107422	1.490309	-1.433134
H	3.783707	2.441271	-0.109377
H	2.920669	3.236590	-1.428304
H	2.309143	5.013645	-0.115526
H	0.618856	4.737287	-0.532349
H	1.040206	5.489659	1.001554
H	1.689765	-3.249437	-1.235873
H	1.371781	-3.992842	0.328880
H	-0.757355	-2.976511	-1.637148
H	-0.386865	-4.639813	-1.212016
H	-1.106106	-3.578587	-0.005269

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	1.855573
S1	P3	2.059867
S2	C10	1.815353
S2	C12	1.770227
P3	N7	1.709317
P3	O5	1.484921
P3	O4	1.586488
O4	C15	1.450062
O6	C12	1.207909
N7	C8	1.463692
N7	C12	1.368245
C8	C10	1.518676
C8	H18	1.090837
C8	H17	1.086077
C9	H19	1.092342
C9	C13	1.515749
C9	C11	1.525833
C10	H20	1.087010
C10	H21	1.088607
C11	C14	1.521794
C11	H23	1.093789
C11	H22	1.091438
C13	H26	1.090666
C13	H25	1.090498
C13	H24	1.088079
C14	H29	1.089900
C14	H27	1.089252
C14	H28	1.091107
C15	H30	1.090764
C15	H31	1.087744
C15	C16	1.508924
C16	H33	1.090345
C16	H32	1.090139
C16	H34	1.090090

Solvation input


CPCM Dielectric	-0.04122297Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20386546	Eh
Nuclear Repulsion	1693.71796768	Eh
Electronic Energy	-3465.92183314	Eh
One Electron Energy	-5807.54655365	Eh
Two Electron Energy	2341.62472051	Eh
Potential Energy	-3539.44934670	Eh
Kinetic Energy	1767.24548124	Eh
Virial Ratio	2.00280571
Dispersion correction	-0.017402976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.90152	-8.01251	-1.11099
y	12.17882	-11.57602	0.60280
z	-9.61558	7.57428	-2.04129
μ [Debye]			6.10272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20386546	Eh
Final Single Point Energy	-1772.22126844
CPCM Dielectric	-0.04122297	Eh
Nuclear Repulsion	1693.71796768	Eh
Dispersion correction	-0.017402976	Eh

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