Fosthiazate_CONF285_water

Title:	Fosthiazate_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383250
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_CONF285_water
S	0.736949	1.404398	0.754319
S	-3.559035	-1.103707	0.655823
P	0.422935	-0.211760	-0.491860
O	1.154277	-1.419529	0.245223
O	0.783172	-0.008456	-1.918322
O	-1.243377	-0.921845	1.909447
N	-1.245982	-0.532804	-0.349693
C	-2.179564	-0.237491	-1.437081
C	2.209062	2.189891	-0.053415
C	-3.423255	-1.062972	-1.154831
C	2.277424	3.604054	0.520572
C	-1.822122	-0.847272	0.851011
C	3.464187	1.375927	0.187807
C	3.363328	4.443433	-0.138124
C	1.414081	-2.673691	-0.433866
C	0.162135	-3.445074	-0.775140
H	-1.752439	-0.514845	-2.396567
H	-2.411905	0.828648	-1.449929
H	1.989915	2.250356	-1.120253
H	-4.309729	-0.603462	-1.584548
H	-3.329526	-2.080447	-1.530645
H	1.312832	4.095890	0.377111
H	2.451183	3.556107	1.599329
H	3.682932	1.297709	1.253320
H	4.318939	1.846555	-0.300031
H	3.383401	0.368421	-0.218344
H	3.318233	5.470277	0.225341
H	4.363527	4.067114	0.075009
H	3.239257	4.471197	-1.222149
H	2.012970	-2.479740	-1.324886
H	2.030553	-3.233337	0.266937
H	-0.421405	-2.969018	-1.563348
H	0.455915	-4.430307	-1.138409
H	-0.474119	-3.588024	0.098368

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	2.064833
S1	C9	1.853793
S2	C12	1.766557
S2	C10	1.816195
P3	O4	1.592752
P3	N7	1.705451
P3	O5	1.485226
O4	C15	1.449684
O6	C12	1.208633
N7	C12	1.368400
N7	C8	1.463283
C8	H17	1.086266
C8	H18	1.091238
C8	C10	1.519161
C9	H19	1.090791
C9	C13	1.515277
C9	C11	1.527741
C10	H21	1.088704
C10	H20	1.087034
C11	H23	1.093713
C11	H22	1.092209
C11	C14	1.522375
C13	H24	1.090544
C13	H26	1.089290
C13	H25	1.090907
C14	H27	1.090206
C14	H28	1.089697
C14	H29	1.091455
C15	H30	1.090964
C15	H31	1.088286
C15	C16	1.509592
C16	H34	1.090078
C16	H32	1.090147
C16	H33	1.090392

Solvation input


CPCM Dielectric	-0.03920435Eh
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	-1772.20382692	Eh
Nuclear Repulsion	1679.07924411	Eh
Electronic Energy	-3451.28307104	Eh
One Electron Energy	-5778.61137610	Eh
Two Electron Energy	2327.32830506	Eh
Potential Energy	-3539.43408904	Eh
Kinetic Energy	1767.23026212	Eh
Virial Ratio	2.00281433
Dispersion correction	-0.016778653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.23052	-18.47830	-0.24779
y	7.60478	-7.76734	-0.16256
z	-8.35138	6.47080	-1.88058
μ [Debye]			4.83905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20382692	Eh
Final Single Point Energy	-1772.22060558
CPCM Dielectric	-0.03920435	Eh
Nuclear Repulsion	1679.07924411	Eh
Dispersion correction	-0.016778653	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License