Fosthiazate_CONF45_water

Title:	Fosthiazate_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383224
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_CONF45_water
S	1.713991	0.239003	0.489055
S	-3.295645	0.437922	0.323425
P	0.581185	-0.762654	-0.914165
O	0.571085	-2.272768	-0.446321
O	0.973452	-0.565936	-2.331821
O	-1.349980	-0.974405	1.406819
N	-1.028736	-0.221117	-0.737516
C	-1.775299	0.385852	-1.842140
C	1.549449	1.966776	-0.174482
C	-2.812294	1.291206	-1.204621
C	1.291447	2.898813	1.002014
C	-1.725046	-0.370222	0.429168
C	2.796517	2.322191	-0.958563
C	-0.048819	2.688177	1.684890
C	1.159063	-2.874551	0.728320
C	0.403827	-4.141155	1.031963
H	-2.250068	-0.394633	-2.437719
H	-1.115079	0.960877	-2.485048
H	0.679316	1.988052	-0.834876
H	-2.399809	2.267099	-0.953022
H	-3.677028	1.422446	-1.849731
H	2.107903	2.814422	1.724982
H	1.341836	3.917995	0.608560
H	2.704194	3.336822	-1.350105
H	2.942280	1.648758	-1.801717
H	3.687086	2.284289	-0.330623
H	-0.189875	3.415090	2.484844
H	-0.873839	2.811495	0.980577
H	-0.130511	1.695096	2.127423
H	2.208656	-3.078891	0.516448
H	1.105766	-2.188160	1.573745
H	0.456180	-4.849499	0.205520
H	0.845488	-4.615819	1.907876
H	-0.643145	-3.935041	1.253482

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	1.858105
S1	P3	2.062909
S2	C10	1.815667
S2	C12	1.769480
P3	O4	1.580957
P3	O5	1.484022
P3	N7	1.707722
O4	C15	1.444868
O6	C12	1.208931
N7	C12	1.366833
N7	C8	1.464910
C8	H17	1.090540
C8	H18	1.086220
C8	C10	1.517055
C9	C11	1.522958
C9	H19	1.092568
C9	C13	1.515349
C10	H20	1.088950
C10	H21	1.086810
C11	H23	1.093653
C11	H22	1.093803
C11	C14	1.518881
C13	H26	1.090348
C13	H24	1.091469
C13	H25	1.088884
C14	H28	1.091752
C14	H29	1.090284
C14	H27	1.090058
C15	H30	1.090087
C15	H31	1.090283
C15	C16	1.505612
C16	H34	1.089818
C16	H32	1.089725
C16	H33	1.089768

Solvation input


CPCM Dielectric	-0.03877497Eh
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	-1772.20425795	Eh
Nuclear Repulsion	1721.37073656	Eh
Electronic Energy	-3493.57499451	Eh
One Electron Energy	-5862.68507153	Eh
Two Electron Energy	2369.11007702	Eh
Potential Energy	-3539.43647922	Eh
Kinetic Energy	1767.23222128	Eh
Virial Ratio	2.00281346
Dispersion correction	-0.018542498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43017	-7.84240	-0.41223
y	9.87813	-8.01951	1.85861
z	3.42697	-3.55831	-0.13134
μ [Debye]			4.85053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20425795	Eh
Final Single Point Energy	-1772.22280045
CPCM Dielectric	-0.03877497	Eh
Nuclear Repulsion	1721.37073656	Eh
Dispersion correction	-0.018542498	Eh

Report data

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