Fosthiazate_CONF400_water

Title:	Fosthiazate_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383233
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_CONF400_water
S	1.654991	0.573080	1.014704
S	-3.330089	-0.040226	0.596295
P	0.746471	-0.587749	-0.430182
O	1.003464	-2.017404	0.216949
O	1.187367	-0.377191	-1.833148
O	-1.172588	-0.890293	1.859665
N	-0.944249	-0.353969	-0.356578
C	-1.752858	-0.040236	-1.535175
C	2.303129	2.001876	0.025898
C	-2.982016	0.694191	-1.027255
C	1.397200	3.217383	0.144998
C	-1.635362	-0.498883	0.813698
C	3.707590	2.279466	0.534148
C	-0.014719	3.014636	-0.375343
C	0.439552	-3.212342	-0.378908
C	1.418529	-3.851050	-1.331666
H	-2.031916	-0.963791	-2.044200
H	-1.198812	0.587031	-2.227962
H	2.352091	1.674159	-1.012854
H	-2.799959	1.760957	-0.906537
H	-3.831117	0.550749	-1.690698
H	1.371457	3.552312	1.185472
H	1.881372	4.017960	-0.422104
H	3.708764	2.554709	1.589824
H	4.131554	3.115067	-0.024898
H	4.362780	1.419866	0.401928
H	-0.553415	3.961958	-0.401974
H	-0.012099	2.608213	-1.388763
H	-0.585395	2.337390	0.260607
H	0.214133	-3.872439	0.456427
H	-0.504406	-2.982923	-0.879133
H	2.357948	-4.091818	-0.834807
H	0.993144	-4.781293	-1.708215
H	1.629168	-3.209940	-2.186937

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	2.064129
S1	C9	1.854529
S2	C10	1.815609
S2	C12	1.769104
P3	O4	1.590200
P3	O5	1.485610
P3	N7	1.708392
O4	C15	1.449455
O6	C12	1.208887
N7	C12	1.366815
N7	C8	1.463341
C8	H17	1.090841
C8	H18	1.086455
C8	C10	1.519275
C9	H19	1.090322
C9	C11	1.520641
C9	C13	1.519172
C10	H20	1.088902
C10	H21	1.087062
C11	H22	1.093356
C11	H23	1.094052
C11	C14	1.518347
C13	H24	1.090968
C13	H25	1.091104
C13	H26	1.088884
C14	H27	1.090102
C14	H29	1.090305
C14	H28	1.091882
C15	H31	1.092664
C15	H30	1.088268
C15	C16	1.508009
C16	H32	1.089654
C16	H34	1.089440
C16	H33	1.089997

Solvation input


CPCM Dielectric	-0.03962163Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20496833	Eh
Nuclear Repulsion	1711.14897013	Eh
Electronic Energy	-3483.35393846	Eh
One Electron Energy	-5842.44401119	Eh
Two Electron Energy	2359.09007273	Eh
Potential Energy	-3539.44237703	Eh
Kinetic Energy	1767.23740870	Eh
Virial Ratio	2.00281092
Dispersion correction	-0.018174962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11364	-10.05263	-0.93900
y	8.58469	-7.67580	0.90889
z	-10.07016	8.13442	-1.93574
μ [Debye]			5.93655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20496833	Eh
Final Single Point Energy	-1772.22314329
CPCM Dielectric	-0.03962163	Eh
Nuclear Repulsion	1711.14897013	Eh
Dispersion correction	-0.018174962	Eh

Report data

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