Fosthiazate_CONF553_water

Title:	Fosthiazate_CONF553_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383211
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_CONF553_water
S	0.824806	1.307954	0.795746
S	-3.579517	-0.930386	0.749198
P	0.367149	-0.161085	-0.582936
O	1.106319	-1.446065	-0.009853
O	0.645204	0.183965	-2.000365
O	-1.177998	-1.020594	1.838092
N	-1.297940	-0.482574	-0.387889
C	-2.279488	-0.014248	-1.369297
C	2.166646	2.220109	-0.099162
C	-3.563859	-0.761091	-1.057621
C	2.295900	3.558705	0.624831
C	-1.819071	-0.827305	0.832008
C	3.451167	1.415888	-0.121458
C	3.304690	4.481162	-0.044868
C	1.003799	-2.726150	-0.685513
C	0.857985	-3.807806	0.351341
H	-1.947566	-0.239594	-2.378156
H	-2.420456	1.063160	-1.273925
H	1.807554	2.398582	-1.113208
H	-4.436435	-0.203251	-1.387894
H	-3.578764	-1.750415	-1.510822
H	1.320636	4.049715	0.643642
H	2.586644	3.389548	1.665472
H	4.220142	1.951074	-0.679982
H	3.322299	0.449322	-0.606971
H	3.824311	1.242584	0.888390
H	3.080697	4.610296	-1.105039
H	3.280482	5.466940	0.419352
H	4.324547	4.107004	0.039694
H	0.156704	-2.735337	-1.373776
H	1.912116	-2.857599	-1.272835
H	1.705748	-3.823247	1.036270
H	-0.057772	-3.687844	0.929523
H	0.815554	-4.775621	-0.147824

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	2.065984
S1	C9	1.852949
S2	C10	1.814801
S2	C12	1.765405
P3	N7	1.707021
P3	O5	1.485086
P3	O4	1.589330
O4	C15	1.451084
O6	C12	1.208528
N7	C8	1.464898
N7	C12	1.370608
C8	C10	1.518066
C8	H18	1.090768
C8	H17	1.085702
C9	H19	1.090454
C9	C13	1.515672
C9	C11	1.527322
C10	H20	1.087039
C10	H21	1.088290
C11	H23	1.093654
C11	H22	1.092055
C11	C14	1.522196
C13	H24	1.090732
C13	H25	1.089302
C13	H26	1.090442
C14	H28	1.089883
C14	H29	1.089612
C14	H27	1.091243
C15	H31	1.089617
C15	C16	1.505426
C15	H30	1.091495
C16	H34	1.089785
C16	H33	1.089631
C16	H32	1.089985

Solvation input


CPCM Dielectric	-0.03904827Eh
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	-1772.20515185	Eh
Nuclear Repulsion	1669.00765470	Eh
Electronic Energy	-3441.21280655	Eh
One Electron Energy	-5758.50727462	Eh
Two Electron Energy	2317.29446807	Eh
Potential Energy	-3539.44519603	Eh
Kinetic Energy	1767.24004417	Eh
Virial Ratio	2.00280953
Dispersion correction	-0.015953344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48330	-19.08327	-0.59998
y	7.36658	-7.35498	0.01160
z	-6.14887	4.42264	-1.72623
μ [Debye]			4.64529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20515185	Eh
Final Single Point Energy	-1772.2211052
CPCM Dielectric	-0.03904827	Eh
Nuclear Repulsion	1669.0076547	Eh
Dispersion correction	-0.015953344	Eh

Report data

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