Fosthiazate_CONF299_octanol

Title:	Fosthiazate_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383300
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_octanol
S	1.540991	0.389608	0.861962
S	-3.487733	0.039825	0.720781
P	0.477249	-0.555403	-0.641785
O	0.558996	-2.099328	-0.261747
O	0.883462	-0.174238	-2.014814
O	-1.263781	-0.925101	1.776200
N	-1.181010	-0.264224	-0.415221
C	-2.063895	0.116818	-1.517042
C	2.252837	1.860570	-0.013459
C	-3.235524	0.850669	-0.884345
C	1.443630	3.116338	0.274500
C	-1.791286	-0.470364	0.792830
C	3.698927	1.988062	0.433919
C	-0.002897	3.063668	-0.185976
C	1.818704	-2.806275	-0.275571
C	1.527169	-4.282850	-0.224174
H	-2.402555	-0.776697	-2.045019
H	-1.545819	0.762191	-2.222242
H	2.224790	1.637083	-1.080203
H	-3.018376	1.906959	-0.724801
H	-4.132775	0.763020	-1.493136
H	1.489670	3.344840	1.343120
H	1.955638	3.938494	-0.235302
H	4.153649	2.848862	-0.060310
H	4.281289	1.105589	0.171187
H	3.781715	2.145349	1.510953
H	-0.586820	2.352422	0.399253
H	-0.477323	4.039020	-0.072680
H	-0.078572	2.783108	-1.238738
H	2.376768	-2.553677	-1.180327
H	2.412175	-2.495677	0.586794
H	2.470039	-4.830963	-0.225912
H	0.985031	-4.553806	0.682520
H	0.949139	-4.608663	-1.089541

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	1.853865
S1	P3	2.070229
S2	C12	1.772968
S2	C10	1.815904
P3	O4	1.592111
P3	O5	1.481723
P3	N7	1.698805
O4	C15	1.444586
O6	C12	1.205016
N7	C8	1.462426
N7	C12	1.369057
C8	H18	1.087298
C8	C10	1.520381
C8	H17	1.091705
C9	H19	1.090264
C9	C11	1.521410
C9	C13	1.519071
C10	H20	1.090117
C10	H21	1.087827
C11	H22	1.093747
C11	H23	1.094528
C11	C14	1.518964
C13	H26	1.091602
C13	H24	1.091793
C13	H25	1.089464
C14	H28	1.090517
C14	H27	1.090564
C14	H29	1.092130
C15	H30	1.092623
C15	C16	1.505958
C15	H31	1.091949
C16	H34	1.090474
C16	H32	1.090612
C16	H33	1.090608

Solvation input


CPCM Dielectric	-0.02934948Eh
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	-1772.21358846	Eh
Nuclear Repulsion	1700.18461220	Eh
Electronic Energy	-3472.39820065	Eh
One Electron Energy	-5820.62855506	Eh
Two Electron Energy	2348.23035440	Eh
Potential Energy	-3539.44741396	Eh
Kinetic Energy	1767.23382551	Eh
Virial Ratio	2.00281783
Dispersion correction	-0.017162777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69004	-13.50830	0.18174
y	8.27687	-7.21561	1.06126
z	-5.50641	4.23936	-1.26705
μ [Debye]			4.22637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21358846	Eh
Final Single Point Energy	-1772.23075123
CPCM Dielectric	-0.02934948	Eh
Nuclear Repulsion	1700.1846122	Eh
Dispersion correction	-0.017162777	Eh

Report data

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