Fosthiazate_CONF481_octanol

Title:	Fosthiazate_CONF481_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383275
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_octanol
S	1.008762	1.263960	0.758159
S	-3.524343	-0.727408	0.676634
P	0.481346	-0.191387	-0.607742
O	1.127415	-1.512562	-0.003643
O	0.797183	0.112410	-2.023923
O	-1.145071	-0.865439	1.814624
N	-1.203272	-0.412733	-0.430931
C	-2.144441	0.048955	-1.450708
C	2.407585	2.081112	-0.140811
C	-3.464434	-0.634689	-1.135694
C	2.621641	3.441514	0.514296
C	-1.758570	-0.690122	0.791956
C	3.652932	1.217652	-0.096433
C	1.465934	4.414768	0.351470
C	0.911957	-2.790084	-0.650088
C	0.746060	-3.846110	0.410631
H	-1.800943	-0.229905	-2.443205
H	-2.245728	1.135234	-1.404031
H	2.082958	2.227666	-1.171801
H	-4.308643	-0.058840	-1.507926
H	-3.509665	-1.640950	-1.549760
H	2.866482	3.310907	1.572539
H	3.516343	3.865859	0.049550
H	4.467288	1.721822	-0.621020
H	3.503418	0.252811	-0.580655
H	3.974101	1.035248	0.929696
H	1.210202	4.550799	-0.701028
H	0.566258	4.081840	0.869975
H	1.729915	5.392736	0.755278
H	0.030658	-2.755405	-1.295314
H	1.778066	-2.992422	-1.281171
H	0.613923	-4.816862	-0.068648
H	1.623295	-3.909536	1.055170
H	-0.130110	-3.655716	1.030944

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	1.852725
S1	P3	2.064434
S2	C10	1.815687
S2	C12	1.769928
P3	N7	1.708272
P3	O5	1.482435
P3	O4	1.589920
O4	C15	1.447887
O6	C12	1.205391
N7	C8	1.462498
N7	C12	1.371406
C8	C10	1.519534
C8	H18	1.091989
C8	H17	1.086648
C9	H19	1.090780
C9	C11	1.525018
C9	C13	1.516055
C10	H20	1.087588
C10	H21	1.089063
C11	C14	1.519669
C11	H22	1.094022
C11	H23	1.093869
C13	H24	1.092041
C13	H25	1.089836
C13	H26	1.090579
C14	H29	1.090490
C14	H27	1.091630
C14	H28	1.090461
C15	H31	1.090574
C15	C16	1.505934
C15	H30	1.092798
C16	H32	1.090655
C16	H34	1.090281
C16	H33	1.090410

Solvation input


CPCM Dielectric	-0.03122069Eh
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	-1772.21339607	Eh
Nuclear Repulsion	1681.15130713	Eh
Electronic Energy	-3453.36470320	Eh
One Electron Energy	-5782.66571160	Eh
Two Electron Energy	2329.30100840	Eh
Potential Energy	-3539.45266550	Eh
Kinetic Energy	1767.23926943	Eh
Virial Ratio	2.00281463
Dispersion correction	-0.016050245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.66859	-15.20052	-0.53193
y	6.28049	-6.34203	-0.06154
z	-5.15848	3.51313	-1.64535
μ [Debye]			4.39806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21339607	Eh
Final Single Point Energy	-1772.22944632
CPCM Dielectric	-0.03122069	Eh
Nuclear Repulsion	1681.15130713	Eh
Dispersion correction	-0.016050245	Eh

Report data

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