Fosthiazate_CONF524_octanol

Title:	Fosthiazate_CONF524_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383268
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_CONF524_octanol
S	1.689076	0.535907	1.080081
S	-3.322449	-0.143468	0.873922
P	0.709496	-0.555619	-0.378415
O	1.009097	-2.022791	0.149692
O	1.091483	-0.211412	-1.769161
O	-1.051018	-0.858958	2.021295
N	-0.984626	-0.379679	-0.217635
C	-1.799751	0.242990	-1.260380
C	2.255934	1.998236	0.096663
C	-3.238347	-0.123114	-0.939166
C	1.102245	2.952784	-0.185546
C	-1.597266	-0.527700	0.999180
C	3.377037	2.628931	0.908190
C	1.512383	4.145928	-1.038761
C	0.260793	-3.189915	-0.259653
C	0.218121	-3.400212	-1.754060
H	-1.522218	-0.133215	-2.241415
H	-1.662706	1.325832	-1.248153
H	2.665110	1.614871	-0.838816
H	-3.934902	0.610142	-1.339015
H	-3.501272	-1.108245	-1.322550
H	0.305316	2.415286	-0.703740
H	0.678397	3.296100	0.761959
H	3.818457	3.453672	0.347913
H	4.175724	1.916684	1.114555
H	3.017320	3.028017	1.858238
H	2.206630	4.808597	-0.521700
H	1.985599	3.826152	-1.969229
H	0.637049	4.739908	-1.304284
H	0.772042	-4.018529	0.227135
H	-0.747280	-3.135368	0.155261
H	-0.234386	-4.373250	-1.950177
H	-0.387948	-2.653592	-2.267624
H	1.216190	-3.404037	-2.192146

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	1.851174
S1	P3	2.068385
S2	C10	1.815152
S2	C12	1.771886
P3	O4	1.587845
P3	O5	1.482757
P3	N7	1.710805
O4	C15	1.445580
O6	C12	1.205337
N7	C8	1.462690
N7	C12	1.370356
C8	H18	1.091548
C8	H17	1.086731
C8	C10	1.518805
C9	C11	1.523746
C9	C13	1.520929
C9	H19	1.090649
C10	H20	1.087535
C10	H21	1.089310
C11	H23	1.093288
C11	C14	1.523083
C11	H22	1.092028
C13	H24	1.090394
C13	H26	1.091447
C13	H25	1.089855
C14	H28	1.091770
C14	H27	1.090166
C14	H29	1.090653
C15	H31	1.091485
C15	C16	1.509734
C15	H30	1.088549
C16	H32	1.090884
C16	H33	1.090188
C16	H34	1.089989

Solvation input


CPCM Dielectric	-0.03239375Eh
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	-1772.21209554	Eh
Nuclear Repulsion	1698.27268251	Eh
Electronic Energy	-3470.48477805	Eh
One Electron Energy	-5816.55682357	Eh
Two Electron Energy	2346.07204552	Eh
Potential Energy	-3539.43277406	Eh
Kinetic Energy	1767.22067852	Eh
Virial Ratio	2.00282444
Dispersion correction	-0.017294826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91275	-9.17058	-1.25783
y	11.34646	-10.91876	0.42770
z	-12.29008	10.54922	-1.74086
μ [Debye]			5.56628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21209554	Eh
Final Single Point Energy	-1772.22939037
CPCM Dielectric	-0.03239375	Eh
Nuclear Repulsion	1698.27268251	Eh
Dispersion correction	-0.017294826	Eh

Report data

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