Fosthiazate_CONF113_octanol

Title:	Fosthiazate_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383316
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_CONF113_octanol
S	1.240933	0.406224	1.005313
S	-3.644841	0.584557	-0.082374
P	0.364003	-0.626487	-0.562297
O	0.547639	-2.159391	-0.174334
O	0.824749	-0.195745	-1.901130
O	-1.357423	1.691405	-0.795988
N	-1.332344	-0.555914	-0.359403
C	-2.157606	-1.582310	0.281088
C	2.035942	1.843787	0.148637
C	-3.596006	-1.228424	-0.057827
C	2.045380	3.016142	1.123777
C	-1.924152	0.674105	-0.481580
C	3.427586	1.463527	-0.315251
C	0.673641	3.569712	1.469682
C	1.851259	-2.781948	-0.207031
C	1.657833	-4.273909	-0.259016
H	-1.998205	-1.573148	1.361000
H	-1.918192	-2.569166	-0.103735
H	1.409410	2.093860	-0.707183
H	-3.885621	-1.608742	-1.036269
H	-4.285952	-1.612963	0.689859
H	2.586197	2.739369	2.033677
H	2.640623	3.803631	0.652121
H	3.881963	2.306885	-0.839977
H	3.407114	0.619873	-1.003853
H	4.073263	1.203620	0.524550
H	0.767166	4.434768	2.127108
H	0.139947	3.893966	0.575461
H	0.050307	2.836190	1.981087
H	2.407998	-2.433543	-1.079304
H	2.401911	-2.487143	0.687754
H	1.109885	-4.639742	0.609822
H	1.129374	-4.578983	-1.162033
H	2.635000	-4.757338	-0.264206

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	1.852706
S1	P3	2.071931
S2	C12	1.768659
S2	C10	1.813805
P3	N7	1.709895
P3	O4	1.591864
P3	O5	1.479966
O4	C15	1.445016
O6	C12	1.206206
N7	C12	1.370442
N7	C8	1.464505
C8	C10	1.519570
C8	H17	1.091651
C8	H18	1.085952
C9	C11	1.524927
C9	C13	1.515408
C9	H19	1.089728
C10	H21	1.087626
C10	H20	1.088975
C11	H22	1.094077
C11	H23	1.094035
C11	C14	1.519131
C13	H26	1.090741
C13	H24	1.092268
C13	H25	1.089194
C14	H28	1.090688
C14	H27	1.090540
C14	H29	1.090016
C15	C16	1.505345
C15	H31	1.091223
C15	H30	1.091881
C16	H32	1.090395
C16	H34	1.090223
C16	H33	1.089853

Solvation input


CPCM Dielectric	-0.03166423Eh
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	-1772.21268817	Eh
Nuclear Repulsion	1684.24138854	Eh
Electronic Energy	-3456.45407671	Eh
One Electron Energy	-5789.04813146	Eh
Two Electron Energy	2332.59405475	Eh
Potential Energy	-3539.44741232	Eh
Kinetic Energy	1767.23472415	Eh
Virial Ratio	2.00281681
Dispersion correction	-0.016447782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.35624	-16.29653	0.05971
y	-1.66771	-0.78795	-2.45566
z	5.91367	-4.23610	1.67757
μ [Debye]			7.56076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21268817	Eh
Final Single Point Energy	-1772.22913595
CPCM Dielectric	-0.03166423	Eh
Nuclear Repulsion	1684.24138854	Eh
Dispersion correction	-0.016447782	Eh

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