Fosthiazate_CONF198_octanol

Title:	Fosthiazate_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383309
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_CONF198_octanol
S	1.599631	0.219918	0.777233
S	-3.427224	0.591029	0.454389
P	0.448858	-0.782713	-0.611633
O	0.317672	-2.242735	0.002231
O	0.922326	-0.659465	-2.011192
O	-1.436338	-0.562499	1.749407
N	-1.154981	-0.210438	-0.501196
C	-1.774688	0.510909	-1.614729
C	1.824142	1.837599	-0.103407
C	-3.269475	0.482000	-1.349859
C	1.541318	2.971467	0.874396
C	-1.836739	-0.160742	0.687614
C	3.219580	1.892689	-0.694045
C	0.101141	3.039983	1.353008
C	1.196009	-3.326271	-0.382395
C	2.525571	-3.273495	0.327522
H	-1.547581	0.025498	-2.559980
H	-1.405896	1.537613	-1.649433
H	1.088276	1.882471	-0.909402
H	-3.773298	1.321014	-1.823848
H	-3.724124	-0.445701	-1.694453
H	2.223583	2.905876	1.727103
H	1.794257	3.901473	0.356157
H	3.360453	2.838778	-1.221175
H	3.381795	1.085281	-1.407220
H	3.985733	1.824343	0.079476
H	-0.594194	3.094106	0.512483
H	-0.170721	2.174256	1.957100
H	-0.058627	3.928143	1.965457
H	0.649590	-4.228889	-0.114022
H	1.326040	-3.326429	-1.465779
H	3.084931	-4.179333	0.089596
H	3.129461	-2.422065	0.013324
H	2.401456	-3.233466	1.409861

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	1.855485
S1	P3	2.063612
S2	C10	1.814410
S2	C12	1.774597
P3	O5	1.482608
P3	N7	1.706457
P3	O4	1.589246
O4	C15	1.446881
O6	C12	1.203800
N7	C12	1.371325
N7	C8	1.464354
C8	C10	1.518348
C8	H18	1.091482
C8	H17	1.086601
C9	C11	1.523727
C9	C13	1.516290
C9	H19	1.092310
C10	H20	1.087404
C10	H21	1.089073
C11	H23	1.094286
C11	H22	1.094028
C11	C14	1.519169
C13	H26	1.090870
C13	H24	1.092152
C13	H25	1.089422
C14	H27	1.092201
C14	H29	1.090618
C14	H28	1.090101
C15	H31	1.091159
C15	C16	1.508145
C15	H30	1.088723
C16	H32	1.090887
C16	H34	1.090167
C16	H33	1.090109

Solvation input


CPCM Dielectric	-0.03130260Eh
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	-1772.21143386	Eh
Nuclear Repulsion	1709.82525586	Eh
Electronic Energy	-3482.03668972	Eh
One Electron Energy	-5839.93127021	Eh
Two Electron Energy	2357.89458049	Eh
Potential Energy	-3539.44161617	Eh
Kinetic Energy	1767.23018231	Eh
Virial Ratio	2.00281868
Dispersion correction	-0.017802709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.21671	-14.28833	-0.07162
y	8.77743	-7.96666	0.81077
z	-3.58591	2.02611	-1.55980
μ [Debye]			4.47202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21143386	Eh
Final Single Point Energy	-1772.22923657
CPCM Dielectric	-0.0313026	Eh
Nuclear Repulsion	1709.82525586	Eh
Dispersion correction	-0.017802709	Eh

Report data

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