Fosthiazate_CONF299_water

Title:	Fosthiazate_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383248
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_CONF299_water
S	1.552869	0.367919	0.846958
S	-3.462805	0.082073	0.727828
P	0.481888	-0.582669	-0.646574
O	0.563515	-2.123423	-0.251789
O	0.888366	-0.221453	-2.027394
O	-1.275151	-0.983122	1.752461
N	-1.175777	-0.283522	-0.425290
C	-2.038699	0.183451	-1.511996
C	2.237878	1.853181	-0.028281
C	-3.190655	0.926870	-0.855757
C	1.406068	3.093904	0.256279
C	-1.788723	-0.482148	0.780426
C	3.678707	2.007506	0.426121
C	-0.040891	3.010694	-0.196801
C	1.828961	-2.826035	-0.264918
C	1.546285	-4.303595	-0.207874
H	-2.400364	-0.670493	-2.085432
H	-1.494506	0.846604	-2.178902
H	2.218418	1.628150	-1.094387
H	-2.948934	1.971766	-0.668099
H	-4.089588	0.874398	-1.464919
H	1.453480	3.328530	1.323005
H	1.900979	3.921025	-0.261379
H	4.119326	2.872136	-0.072417
H	4.277057	1.133639	0.173498
H	3.750020	2.174629	1.501609
H	-0.611327	2.304867	0.407270
H	-0.529106	3.980842	-0.103704
H	-0.116265	2.703799	-1.241931
H	2.381773	-2.572471	-1.171267
H	2.419985	-2.507560	0.594968
H	2.492726	-4.843963	-0.204289
H	1.004196	-4.573699	0.698210
H	0.973856	-4.636544	-1.073273

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	1.855070
S1	P3	2.069120
S2	C12	1.767389
S2	C10	1.815348
P3	O4	1.592621
P3	O5	1.484037
P3	N7	1.698914
O4	C15	1.447477
O6	C12	1.208132
N7	C8	1.464113
N7	C12	1.367079
C8	H18	1.086592
C8	C10	1.519975
C8	H17	1.090344
C9	H19	1.089770
C9	C11	1.520617
C9	C13	1.518646
C10	H20	1.088785
C10	H21	1.087158
C11	H22	1.093253
C11	H23	1.094091
C11	C14	1.518518
C13	H26	1.090729
C13	H24	1.090995
C13	H25	1.088800
C14	H28	1.090050
C14	H27	1.090179
C14	H29	1.091862
C15	H30	1.091496
C15	C16	1.505438
C15	H31	1.090935
C16	H34	1.089700
C16	H32	1.089844
C16	H33	1.089865

Solvation input


CPCM Dielectric	-0.03719688Eh
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	-1772.20590346	Eh
Nuclear Repulsion	1702.42172905	Eh
Electronic Energy	-3474.62763252	Eh
One Electron Energy	-5825.20645118	Eh
Two Electron Energy	2350.57881866	Eh
Potential Energy	-3539.45623491	Eh
Kinetic Energy	1767.25033145	Eh
Virial Ratio	2.00280411
Dispersion correction	-0.017323013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58202	-13.40132	0.18070
y	8.53563	-7.22069	1.31494
z	-5.39881	4.09685	-1.30196
μ [Debye]			4.72584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20590346	Eh
Final Single Point Energy	-1772.22322648
CPCM Dielectric	-0.03719688	Eh
Nuclear Repulsion	1702.42172905	Eh
Dispersion correction	-0.017323013	Eh

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