Fosthiazate_CONF375_water

Title:	Fosthiazate_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383238
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_CONF375_water
S	1.809308	0.468952	0.958701
S	-3.191107	-0.271518	0.759734
P	0.849785	-0.670830	-0.471693
O	1.160806	-2.115895	0.111080
O	1.221765	-0.412107	-1.885689
O	-0.961620	-1.139937	1.877443
N	-0.832973	-0.422927	-0.296144
C	-1.700150	-0.066249	-1.419487
C	2.093504	2.044620	0.026709
C	-2.922689	0.597914	-0.811378
C	0.796045	2.805899	-0.211442
C	-1.474912	-0.686603	0.881968
C	3.100912	2.821304	0.859886
C	1.007765	4.089632	-1.002891
C	1.050635	-3.313545	-0.696963
C	-0.362712	-3.620162	-1.125800
H	-1.978213	-0.965142	-1.972501
H	-1.195090	0.617844	-2.096244
H	2.548593	1.767880	-0.925297
H	-2.754189	1.654967	-0.611441
H	-3.793673	0.489940	-1.452839
H	0.094274	2.177776	-0.763121
H	0.326349	3.028184	0.749964
H	3.398856	3.724879	0.328589
H	4.005140	2.242403	1.045694
H	2.679843	3.122391	1.820312
H	1.587180	4.828056	-0.449837
H	1.525838	3.893783	-1.943099
H	0.048258	4.545801	-1.246255
H	1.713490	-3.222862	-1.558298
H	1.438849	-4.103149	-0.057243
H	-0.738193	-2.915972	-1.868903
H	-0.375130	-4.608946	-1.585053
H	-1.047750	-3.638582	-0.278002

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	1.852594
S1	P3	2.065385
S2	C10	1.815586
S2	C12	1.769905
P3	O4	1.588890
P3	O5	1.484820
P3	N7	1.709956
O4	C15	1.448943
O6	C12	1.208284
N7	C12	1.367318
N7	C8	1.463255
C8	C10	1.518391
C8	H18	1.086770
C8	H17	1.091399
C9	C11	1.523043
C9	C13	1.520623
C9	H19	1.090874
C10	H20	1.088911
C10	H21	1.087080
C11	C14	1.522888
C11	H22	1.091499
C11	H23	1.092852
C13	H24	1.089722
C13	H25	1.089623
C13	H26	1.091041
C14	H28	1.091214
C14	H27	1.089431
C14	H29	1.089940
C15	H30	1.090641
C15	H31	1.087854
C15	C16	1.508464
C16	H33	1.090303
C16	H32	1.090446
C16	H34	1.090127

Solvation input


CPCM Dielectric	-0.04095800Eh
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	-1772.20361362	Eh
Nuclear Repulsion	1705.97323848	Eh
Electronic Energy	-3478.17685210	Eh
One Electron Energy	-5832.07750342	Eh
Two Electron Energy	2353.90065132	Eh
Potential Energy	-3539.43493588	Eh
Kinetic Energy	1767.23132226	Eh
Virial Ratio	2.00281361
Dispersion correction	-0.017920697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20688	-6.22374	-1.01687
y	12.96986	-11.92151	1.04835
z	-10.73659	8.81949	-1.91710
μ [Debye]			6.12585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20361362	Eh
Final Single Point Energy	-1772.22153432
CPCM Dielectric	-0.040958	Eh
Nuclear Repulsion	1705.97323848	Eh
Dispersion correction	-0.017920697	Eh

Report data

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