Fosthiazate_CONF481_water

Title:	Fosthiazate_CONF481_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383220
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_CONF481_water
S	0.969405	1.291228	0.739627
S	-3.527662	-0.760374	0.693551
P	0.464201	-0.190814	-0.603860
O	1.139393	-1.492679	0.008451
O	0.773502	0.103017	-2.025362
O	-1.145281	-0.939307	1.812805
N	-1.215082	-0.432519	-0.423754
C	-2.163078	0.062532	-1.425572
C	2.397516	2.076392	-0.146053
C	-3.485769	-0.617446	-1.116311
C	2.624600	3.437434	0.500934
C	-1.765299	-0.736177	0.795391
C	3.627458	1.193707	-0.078842
C	1.481813	4.423222	0.321974
C	0.982911	-2.776313	-0.650850
C	0.744077	-3.833286	0.394404
H	-1.831358	-0.197297	-2.427807
H	-2.253375	1.148729	-1.352712
H	2.086055	2.221901	-1.181175
H	-4.327471	-0.022657	-1.462134
H	-3.543853	-1.611570	-1.556502
H	2.861547	3.311349	1.560872
H	3.527001	3.844071	0.037366
H	4.455503	1.685567	-0.591713
H	3.472319	0.229451	-0.561549
H	3.928805	1.011940	0.953259
H	1.234973	4.551690	-0.733439
H	0.575204	4.104641	0.837284
H	1.754354	5.401114	0.719286
H	0.158167	-2.748614	-1.365666
H	1.898974	-2.968455	-1.208927
H	0.659692	-4.803556	-0.093883
H	1.568981	-3.888452	1.104261
H	-0.179855	-3.653408	0.943287

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	1.854835
S1	P3	2.063162
S2	C10	1.815980
S2	C12	1.765469
P3	N7	1.706122
P3	O5	1.484140
P3	O4	1.589233
O4	C15	1.451510
O6	C12	1.208642
N7	C8	1.465405
N7	C12	1.371591
C8	C10	1.519054
C8	H18	1.092376
C8	H17	1.087209
C9	H19	1.090715
C9	C11	1.524006
C9	C13	1.515390
C10	H20	1.087120
C10	H21	1.088772
C11	C14	1.519792
C11	H22	1.093394
C11	H23	1.092967
C13	H26	1.090450
C13	H25	1.089433
C13	H24	1.091156
C14	H29	1.090141
C14	H27	1.091481
C14	H28	1.090403
C15	H31	1.089743
C15	C16	1.505586
C15	H30	1.091756
C16	H32	1.089481
C16	H34	1.089623
C16	H33	1.089682

Solvation input


CPCM Dielectric	-0.03900572Eh
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	-1772.20552264	Eh
Nuclear Repulsion	1681.26097157	Eh
Electronic Energy	-3453.46649421	Eh
One Electron Energy	-5783.07414579	Eh
Two Electron Energy	2329.60765158	Eh
Potential Energy	-3539.44529276	Eh
Kinetic Energy	1767.23977011	Eh
Virial Ratio	2.00280989
Dispersion correction	-0.016097435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87697	-15.43550	-0.55853
y	6.45916	-6.44315	0.01601
z	-5.19584	3.46803	-1.72781
μ [Debye]			4.61568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20552264	Eh
Final Single Point Energy	-1772.22162008
CPCM Dielectric	-0.03900572	Eh
Nuclear Repulsion	1681.26097157	Eh
Dispersion correction	-0.016097435	Eh

Report data

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