Fosthiazate_CONF307_octanol

Title:	Fosthiazate_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383298
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_CONF307_octanol
S	0.607189	1.615137	0.660844
S	-3.785861	-0.596677	0.329673
P	0.330348	-0.031007	-0.557476
O	0.938722	-1.227844	0.291279
O	0.794071	0.078172	-1.961927
O	-1.554161	-0.690547	1.729466
N	-1.359630	-0.266454	-0.521954
C	-2.195592	0.161673	-1.645562
C	2.312913	2.208793	0.235769
C	-3.530229	-0.540414	-1.465214
C	3.390604	1.139932	0.355321
C	-2.043199	-0.535812	0.640412
C	2.337763	2.936291	-1.095983
C	3.528404	0.516382	1.733211
C	1.036748	-2.574944	-0.220999
C	2.301799	-3.189410	0.318531
H	-1.740330	-0.123515	-2.589915
H	-2.320374	1.246308	-1.627940
H	2.461083	2.939886	1.036521
H	-4.336612	0.012117	-1.941683
H	-3.512762	-1.555204	-1.860299
H	3.241485	0.370282	-0.405929
H	4.333308	1.629648	0.092441
H	3.303484	3.431553	-1.216510
H	1.564506	3.701739	-1.148758
H	2.205345	2.256191	-1.935083
H	4.345691	-0.205748	1.744586
H	3.749400	1.274188	2.487078
H	2.625447	-0.006601	2.045473
H	0.155009	-3.125011	0.111184
H	1.044015	-2.570386	-1.312521
H	3.184250	-2.648861	-0.024431
H	2.304955	-3.207132	1.408561
H	2.380678	-4.218822	-0.031997

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	2.066576
S1	C9	1.855427
S2	C12	1.771196
S2	C10	1.813872
P3	N7	1.706670
P3	O5	1.483051
P3	O4	1.588371
O4	C15	1.444547
O6	C12	1.203802
N7	C12	1.375105
N7	C8	1.464452
C8	H18	1.091931
C8	H17	1.086461
C8	C10	1.518785
C9	C11	1.522555
C9	H19	1.094374
C9	C13	1.517707
C10	H21	1.089126
C10	H20	1.087459
C11	H23	1.094358
C11	H22	1.092748
C11	C14	1.518678
C13	H25	1.089322
C13	H24	1.091984
C13	H26	1.088191
C14	H27	1.090669
C14	H29	1.089197
C14	H28	1.091524
C15	H30	1.091047
C15	H31	1.091556
C15	C16	1.506325
C16	H33	1.090179
C16	H32	1.090200
C16	H34	1.090312

Solvation input


CPCM Dielectric	-0.03023450Eh
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	-1772.21149015	Eh
Nuclear Repulsion	1697.82515077	Eh
Electronic Energy	-3470.03664092	Eh
One Electron Energy	-5816.13082078	Eh
Two Electron Energy	2346.09417986	Eh
Potential Energy	-3539.44211346	Eh
Kinetic Energy	1767.23062331	Eh
Virial Ratio	2.00281846
Dispersion correction	-0.017400995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.06221	-22.97888	0.08333
y	-0.73432	0.57327	-0.16104
z	-3.77072	2.28537	-1.48535
μ [Debye]			3.80350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21149015	Eh
Final Single Point Energy	-1772.22889114
CPCM Dielectric	-0.0302345	Eh
Nuclear Repulsion	1697.82515077	Eh
Dispersion correction	-0.017400995	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License