Fosthiazate_CONF386_water

Title:	Fosthiazate_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383237
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_CONF386_water
S	1.702935	0.607154	0.995045
S	-3.281168	-0.010960	0.674004
P	0.776537	-0.592089	-0.406433
O	1.080806	-1.999309	0.265885
O	1.196922	-0.391006	-1.817103
O	-1.101539	-0.808604	1.933480
N	-0.915556	-0.380795	-0.310230
C	-1.745740	-0.111720	-1.485800
C	2.297196	2.040937	-0.016234
C	-2.961643	0.649907	-0.986468
C	1.380419	3.243874	0.140547
C	-1.584587	-0.467118	0.879272
C	3.716910	2.336717	0.437039
C	-0.041420	3.028211	-0.346091
C	0.376011	-3.219989	-0.058080
C	0.455541	-3.597617	-1.517150
H	-2.038808	-1.054099	-1.950318
H	-1.201937	0.481848	-2.215283
H	2.309039	1.714016	-1.056363
H	-2.772637	1.719858	-0.915007
H	-3.824001	0.482967	-1.626979
H	1.376752	3.564742	1.185832
H	1.838678	4.058598	-0.427978
H	4.111449	3.174208	-0.140397
H	4.375797	1.483412	0.284434
H	3.754480	2.615970	1.491074
H	-0.059518	2.648465	-1.369568
H	-0.581252	2.323844	0.287123
H	-0.598169	3.965268	-0.331461
H	0.855995	-3.975571	0.560452
H	-0.661743	-3.136076	0.269024
H	0.050585	-4.603171	-1.633257
H	-0.131341	-2.935809	-2.154058
H	1.484879	-3.610692	-1.874432

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	2.064107
S1	C9	1.852448
S2	C10	1.815491
S2	C12	1.768786
P3	O4	1.588981
P3	O5	1.485647
P3	N7	1.707946
O4	C15	1.446288
O6	C12	1.208843
N7	C12	1.367468
N7	C8	1.464094
C8	H17	1.090754
C8	H18	1.086366
C8	C10	1.519154
C9	H19	1.090360
C9	C11	1.520565
C9	C13	1.519385
C10	H20	1.088864
C10	H21	1.087099
C11	H22	1.093431
C11	H23	1.094074
C11	C14	1.518207
C13	H26	1.091047
C13	H24	1.091093
C13	H25	1.088830
C14	H28	1.090189
C14	H29	1.090073
C14	H27	1.091806
C15	C16	1.509243
C15	H30	1.088058
C15	H31	1.091317
C16	H34	1.089660
C16	H33	1.089987
C16	H32	1.090233

Solvation input


CPCM Dielectric	-0.03971056Eh
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	-1772.20473813	Eh
Nuclear Repulsion	1719.56295698	Eh
Electronic Energy	-3491.76769511	Eh
One Electron Energy	-5859.22881587	Eh
Two Electron Energy	2367.46112076	Eh
Potential Energy	-3539.43911821	Eh
Kinetic Energy	1767.23438009	Eh
Virial Ratio	2.00281251
Dispersion correction	-0.018706063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.54565	-7.70975	-1.16410
y	8.82138	-8.07118	0.75020
z	-10.32703	8.50974	-1.81729
μ [Debye]			5.80758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20473813	Eh
Final Single Point Energy	-1772.22344419
CPCM Dielectric	-0.03971056	Eh
Nuclear Repulsion	1719.56295698	Eh
Dispersion correction	-0.018706063	Eh

Report data

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