Fosthiazate_CONF400_octanol

Title:	Fosthiazate_CONF400_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383285
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_CONF400_octanol
S	1.619685	0.586259	1.019534
S	-3.356265	-0.058162	0.608102
P	0.725007	-0.577559	-0.433399
O	0.998217	-2.007140	0.206198
O	1.159831	-0.349601	-1.833251
O	-1.187359	-0.893752	1.864985
N	-0.969057	-0.359937	-0.352505
C	-1.785904	-0.060593	-1.527675
C	2.304709	1.997709	0.032860
C	-3.014652	0.673528	-1.017701
C	1.419783	3.230190	0.143771
C	-1.655022	-0.510535	0.822392
C	3.713074	2.249761	0.544634
C	0.012835	3.055404	-0.399652
C	0.453407	-3.208338	-0.385807
C	1.444057	-3.838381	-1.333000
H	-2.067719	-0.989562	-2.026548
H	-1.237464	0.558845	-2.232131
H	2.352161	1.665671	-1.004889
H	-2.834027	1.741659	-0.902068
H	-3.866169	0.528944	-1.678683
H	1.382377	3.560446	1.185765
H	1.925144	4.026825	-0.411172
H	3.718815	2.526188	1.600340
H	4.158035	3.075047	-0.014363
H	4.351229	1.376476	0.415925
H	-0.517772	4.008234	-0.405007
H	0.025080	2.679863	-1.424917
H	-0.571183	2.364924	0.209896
H	0.233260	-3.869406	0.451149
H	-0.492705	-2.995128	-0.890498
H	2.388926	-4.054404	-0.833795
H	1.038657	-4.782007	-1.700047
H	1.642712	-3.202102	-2.195181

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	2.065414
S1	C9	1.853368
S2	C10	1.815298
S2	C12	1.773355
P3	O4	1.589789
P3	O5	1.483449
P3	N7	1.709899
O4	C15	1.445740
O6	C12	1.205224
N7	C12	1.368799
N7	C8	1.462146
C8	H17	1.091457
C8	H18	1.086622
C8	C10	1.519483
C9	H19	1.090607
C9	C11	1.521317
C9	C13	1.519518
C10	H20	1.089450
C10	H21	1.087604
C11	H22	1.093718
C11	H23	1.094522
C11	C14	1.518342
C13	H24	1.091311
C13	H25	1.091588
C13	H26	1.089236
C14	H27	1.090623
C14	H29	1.090591
C14	H28	1.091947
C15	H31	1.093298
C15	H30	1.089023
C15	C16	1.508481
C16	H32	1.090252
C16	H34	1.089803
C16	H33	1.090643

Solvation input


CPCM Dielectric	-0.03146187Eh
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	-1772.21245134	Eh
Nuclear Repulsion	1708.80543363	Eh
Electronic Energy	-3481.01788497	Eh
One Electron Energy	-5837.64998462	Eh
Two Electron Energy	2356.63209966	Eh
Potential Energy	-3539.44402933	Eh
Kinetic Energy	1767.23157799	Eh
Virial Ratio	2.00281846
Dispersion correction	-0.018038267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46435	-10.28163	-0.81729
y	8.53615	-7.76151	0.77464
z	-10.11577	8.29304	-1.82273
μ [Debye]			5.44584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21245134	Eh
Final Single Point Energy	-1772.23048961
CPCM Dielectric	-0.03146187	Eh
Nuclear Repulsion	1708.80543363	Eh
Dispersion correction	-0.018038267	Eh

Report data

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