Fosthiazate_CONF472_octanol

Title:	Fosthiazate_CONF472_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383276
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_CONF472_octanol
S	1.605393	0.654942	0.961801
S	-3.382690	-0.354010	0.469394
P	0.765979	-0.622333	-0.426121
O	1.079176	-1.997098	0.299459
O	1.208030	-0.459626	-1.831510
O	-1.206523	-0.937093	1.844543
N	-0.935870	-0.444526	-0.381259
C	-1.678693	0.129579	-1.502295
C	1.633538	2.221238	-0.031309
C	-3.120632	-0.314773	-1.326298
C	1.370727	3.363934	0.946556
C	-1.655422	-0.629817	0.769959
C	2.953769	2.332879	-0.769297
C	1.342375	4.724678	0.263235
C	1.031866	-3.263361	-0.396418
C	-0.357379	-3.659927	-0.833079
H	-1.283045	-0.228593	-2.448787
H	-1.603825	1.218582	-1.481900
H	0.807146	2.176915	-0.745010
H	-3.811182	0.385473	-1.790520
H	-3.294096	-1.308608	-1.736757
H	0.413740	3.189553	1.442964
H	2.135647	3.363757	1.729358
H	3.128826	1.467590	-1.406134
H	3.789826	2.416733	-0.072726
H	2.959051	3.215273	-1.411221
H	2.318882	5.011938	-0.127351
H	0.631757	4.739529	-0.566093
H	1.036432	5.496413	0.970253
H	1.716415	-3.231744	-1.245824
H	1.425956	-3.979954	0.321821
H	-0.738650	-3.031498	-1.638380
H	-0.319915	-4.682961	-1.210215
H	-1.064118	-3.638920	-0.002935

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	1.854816
S1	P3	2.064552
S2	C10	1.815137
S2	C12	1.774785
P3	N7	1.711700
P3	O5	1.482228
P3	O4	1.585729
O4	C15	1.445650
O6	C12	1.204433
N7	C8	1.462226
N7	C12	1.370179
C8	C10	1.519083
C8	H18	1.091764
C8	H17	1.086587
C9	H19	1.092821
C9	C13	1.516608
C9	C11	1.526776
C10	H20	1.087523
C10	H21	1.089162
C11	C14	1.522943
C11	H23	1.094478
C11	H22	1.092087
C13	H26	1.091198
C13	H25	1.091437
C13	H24	1.088546
C14	H29	1.090436
C14	H27	1.090248
C14	H28	1.092238
C15	H30	1.091374
C15	H31	1.088430
C15	C16	1.509284
C16	H33	1.090978
C16	H32	1.090321
C16	H34	1.090440

Solvation input


CPCM Dielectric	-0.03271677Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.21122610	Eh
Nuclear Repulsion	1691.42008862	Eh
Electronic Energy	-3463.63131472	Eh
One Electron Energy	-5802.83967482	Eh
Two Electron Energy	2339.20836010	Eh
Potential Energy	-3539.43925885	Eh
Kinetic Energy	1767.22803275	Eh
Virial Ratio	2.00281978
Dispersion correction	-0.017279027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25782	-8.21892	-0.96110
y	12.21552	-11.64231	0.57322
z	-9.59616	7.68971	-1.90645
μ [Debye]			5.61895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.2112261	Eh
Final Single Point Energy	-1772.22850513
CPCM Dielectric	-0.03271677	Eh
Nuclear Repulsion	1691.42008862	Eh
Dispersion correction	-0.017279027	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License