Fosthiazate_CONF373_water

Title:	Fosthiazate_CONF373_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383239
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_CONF373_water
S	1.225771	0.590899	1.087452
S	-3.705530	-0.214620	0.544206
P	0.384692	-0.365328	-0.543212
O	0.594126	-1.903055	-0.195270
O	0.844901	0.106168	-1.872554
O	-1.482392	-1.036530	1.708041
N	-1.314620	-0.280042	-0.450739
C	-2.093030	0.453474	-1.451415
C	1.608635	2.300480	0.490966
C	-3.536933	0.029241	-1.247416
C	2.839750	2.362988	-0.401716
C	-1.982614	-0.585569	0.706550
C	0.397767	2.996230	-0.102549
C	4.105347	1.809032	0.228296
C	1.918586	-2.482346	-0.120564
C	1.778826	-3.976497	-0.238699
H	-1.764204	0.197447	-2.454622
H	-1.979222	1.528405	-1.304735
H	1.849146	2.779763	1.444638
H	-4.228567	0.796095	-1.587175
H	-3.760933	-0.906187	-1.757282
H	2.638283	1.865838	-1.350781
H	2.990671	3.420469	-0.638384
H	0.635927	4.048859	-0.263287
H	-0.463947	2.947266	0.561452
H	0.117994	2.578464	-1.068997
H	4.960222	1.965748	-0.429659
H	4.325209	2.301750	1.177302
H	4.031118	0.737905	0.418658
H	2.542587	-2.086076	-0.923751
H	2.370779	-2.204581	0.832395
H	2.765823	-4.431032	-0.162277
H	1.160228	-4.385240	0.560018
H	1.349848	-4.263255	-1.198024

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	1.850688
S1	P3	2.069021
S2	C12	1.769858
S2	C10	1.815985
P3	O5	1.483661
P3	O4	1.590450
P3	N7	1.703962
O4	C15	1.447534
O6	C12	1.206885
N7	C12	1.370723
N7	C8	1.464691
C8	H18	1.090846
C8	H17	1.086324
C8	C10	1.518698
C9	C11	1.521983
C9	H19	1.094097
C9	C13	1.517409
C10	H21	1.088653
C10	H20	1.087133
C11	C14	1.518393
C11	H23	1.094100
C11	H22	1.090170
C13	H26	1.089414
C13	H24	1.091139
C13	H25	1.088965
C14	H28	1.091661
C14	H27	1.090081
C14	H29	1.090441
C15	H31	1.090762
C15	H30	1.091566
C15	C16	1.505316
C16	H33	1.089809
C16	H34	1.089292
C16	H32	1.089314

Solvation input


CPCM Dielectric	-0.03745380Eh
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	-1772.20436474	Eh
Nuclear Repulsion	1694.79332931	Eh
Electronic Energy	-3466.99769405	Eh
One Electron Energy	-5810.12571162	Eh
Two Electron Energy	2343.12801757	Eh
Potential Energy	-3539.45238333	Eh
Kinetic Energy	1767.24801858	Eh
Virial Ratio	2.00280456
Dispersion correction	-0.016785179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.42004	-18.38983	0.03021
y	7.11246	-5.92809	1.18437
z	-6.62076	5.38234	-1.23842
μ [Debye]			4.35630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20436474	Eh
Final Single Point Energy	-1772.22114992
CPCM Dielectric	-0.0374538	Eh
Nuclear Repulsion	1694.79332931	Eh
Dispersion correction	-0.016785179	Eh

Report data

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