Fosthiazate_CONF50_octanol

Title:	Fosthiazate_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383272
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_CONF50_octanol
S	1.653708	0.266983	0.610251
S	-3.407722	0.417042	0.483399
P	0.482512	-0.654535	-0.823809
O	0.419072	-2.177250	-0.397879
O	0.893574	-0.386336	-2.221475
O	-1.356990	-0.872051	1.533286
N	-1.137987	-0.149150	-0.631867
C	-1.788374	0.743839	-1.590349
C	1.827382	1.955066	-0.145083
C	-3.278791	0.642534	-1.312896
C	1.420298	2.996297	0.889064
C	-1.795503	-0.317081	0.556955
C	3.251344	2.124421	-0.637380
C	-0.047778	2.953914	1.275696
C	1.155117	-2.839350	0.650513
C	0.538343	-4.196646	0.861677
H	-1.569245	0.435903	-2.609119
H	-1.436933	1.767560	-1.448725
H	1.143705	2.012788	-0.993976
H	-3.802075	1.546263	-1.616581
H	-3.727930	-0.213061	-1.815334
H	2.051083	2.901613	1.777756
H	1.652201	3.974309	0.456444
H	3.971099	2.045106	0.178581
H	3.367943	3.110871	-1.090994
H	3.503876	1.377976	-1.389522
H	-0.288417	3.766648	1.961951
H	-0.690575	3.066112	0.400230
H	-0.313151	2.019840	1.771909
H	2.201326	-2.923059	0.352801
H	1.102283	-2.256069	1.571186
H	0.577031	-4.803057	-0.043354
H	1.094046	-4.720752	1.639645
H	-0.498807	-4.114362	1.187490

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	1.857503
S1	P3	2.068193
S2	C12	1.773019
S2	C10	1.814978
P3	O4	1.582435
P3	N7	1.708295
P3	O5	1.481342
O4	C15	1.441965
O6	C12	1.205615
N7	C12	1.368878
N7	C8	1.462573
C8	H17	1.086616
C8	H18	1.091592
C8	C10	1.519403
C9	C13	1.516148
C9	H19	1.091497
C9	C11	1.522938
C10	H20	1.087555
C10	H21	1.089134
C11	H23	1.094279
C11	H22	1.093905
C11	C14	1.518726
C13	H24	1.090931
C13	H25	1.091991
C13	H26	1.089344
C14	H28	1.091887
C14	H27	1.090591
C14	H29	1.090479
C15	C16	1.505740
C15	H31	1.091168
C15	H30	1.090960
C16	H33	1.090288
C16	H32	1.090097
C16	H34	1.090232

Solvation input


CPCM Dielectric	-0.03037256Eh
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	-1772.21143851	Eh
Nuclear Repulsion	1712.07306792	Eh
Electronic Energy	-3484.28450643	Eh
One Electron Energy	-5844.16067321	Eh
Two Electron Energy	2359.87616678	Eh
Potential Energy	-3539.44062979	Eh
Kinetic Energy	1767.22919127	Eh
Virial Ratio	2.00281924
Dispersion correction	-0.017902463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36058	-9.63629	-0.27571
y	8.81272	-7.44830	1.36442
z	1.51041	-1.86749	-0.35709
μ [Debye]			3.65274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21143851	Eh
Final Single Point Energy	-1772.22934098
CPCM Dielectric	-0.03037256	Eh
Nuclear Repulsion	1712.07306792	Eh
Dispersion correction	-0.017902463	Eh

Report data

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