Fosthiazate_CONF381_octanol

Title:	Fosthiazate_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383291
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_CONF381_octanol
S	0.781958	1.348179	0.897536
S	-3.556722	-1.113007	0.863601
P	0.356698	-0.133049	-0.470751
O	1.141807	-1.398684	0.091380
O	0.606191	0.181860	-1.898735
O	-1.156330	-1.191316	1.952747
N	-1.300076	-0.437925	-0.214384
C	-2.307153	0.056668	-1.155047
C	2.485650	1.842435	0.348739
C	-3.547400	-0.787824	-0.920857
C	2.389207	2.950816	-0.692432
C	-1.797597	-0.929849	0.967957
C	3.246099	2.236948	1.603749
C	3.743639	3.341409	-1.268173
C	1.399074	-2.558908	-0.734462
C	0.151056	-3.338134	-1.069862
H	-1.960648	-0.050560	-2.179218
H	-2.510968	1.111775	-0.961808
H	2.956161	0.958324	-0.087476
H	-4.450529	-0.255225	-1.209988
H	-3.503916	-1.733010	-1.460691
H	1.740011	2.620165	-1.504333
H	1.907530	3.824335	-0.243730
H	4.270868	2.509298	1.351000
H	3.293307	1.414675	2.316793
H	2.789223	3.095000	2.099527
H	4.404065	3.780851	-0.519773
H	4.256248	2.479501	-1.700953
H	3.618547	4.079304	-2.061510
H	1.926758	-2.250820	-1.638299
H	2.082176	-3.163878	-0.141050
H	0.443108	-4.263516	-1.568478
H	-0.409358	-3.606200	-0.173645
H	-0.507669	-2.797890	-1.750269

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	P3	2.060847
S1	C9	1.856888
S2	C10	1.813869
S2	C12	1.771710
P3	O4	1.591923
P3	N7	1.703988
P3	O5	1.483426
O4	C15	1.447177
O6	C12	1.203910
N7	C8	1.464129
N7	C12	1.373844
C8	C10	1.518626
C8	H18	1.091848
C8	H17	1.086503
C9	H19	1.092390
C9	C13	1.519531
C9	C11	1.523761
C10	H20	1.087612
C10	H21	1.089352
C11	H23	1.093792
C11	H22	1.090857
C11	C14	1.522671
C13	H24	1.090050
C13	H25	1.089400
C13	H26	1.091231
C14	H29	1.090651
C14	H27	1.090584
C14	H28	1.092223
C15	H31	1.088464
C15	H30	1.091004
C15	C16	1.509051
C16	H33	1.090472
C16	H32	1.090983
C16	H34	1.090292

Solvation input


CPCM Dielectric	-0.03144291Eh
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	-1772.21168643	Eh
Nuclear Repulsion	1679.32201382	Eh
Electronic Energy	-3451.53370025	Eh
One Electron Energy	-5778.95787828	Eh
Two Electron Energy	2327.42417803	Eh
Potential Energy	-3539.43687991	Eh
Kinetic Energy	1767.22519347	Eh
Virial Ratio	2.00282165
Dispersion correction	-0.016654437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.67728	-18.79351	-0.11623
y	7.32634	-7.33587	-0.00953
z	-10.05187	8.46831	-1.58357
μ [Debye]			4.03601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21168643	Eh
Final Single Point Energy	-1772.22834087
CPCM Dielectric	-0.03144291	Eh
Nuclear Repulsion	1679.32201382	Eh
Dispersion correction	-0.016654437	Eh

Report data

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