Fosthiazate_CONF441_octanol

Title:	Fosthiazate_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383281
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_CONF441_octanol
S	1.594111	0.267042	0.886399
S	-3.466219	-0.011925	0.813556
P	0.479008	-0.628233	-0.609143
O	0.540356	-2.180489	-0.263436
O	0.868861	-0.216095	-1.978054
O	-1.257259	-1.058879	1.814436
N	-1.168038	-0.298330	-0.345521
C	-2.055945	0.128683	-1.427459
C	2.057901	1.860705	0.066416
C	-3.211022	0.856007	-0.759667
C	0.851533	2.783474	-0.058309
C	-1.777200	-0.548049	0.856084
C	3.181605	2.444238	0.907457
C	1.163367	4.067974	-0.814305
C	1.773756	-2.927357	-0.372958
C	1.429883	-4.390193	-0.471858
H	-2.411112	-0.742825	-1.980162
H	-1.535447	0.789538	-2.115612
H	2.441907	1.605567	-0.922237
H	-2.974250	1.900531	-0.561114
H	-4.113210	0.806496	-1.365204
H	0.045595	2.266450	-0.583453
H	0.470267	3.014135	0.940086
H	3.556592	3.356630	0.443492
H	4.022969	1.756055	0.989716
H	2.844405	2.697289	1.913969
H	1.880042	4.699447	-0.288735
H	1.567549	3.856678	-1.806278
H	0.254558	4.655326	-0.950537
H	2.330692	-2.601879	-1.254120
H	2.385624	-2.728399	0.508636
H	2.351686	-4.967972	-0.547254
H	0.890244	-4.736630	0.409985
H	0.828959	-4.601556	-1.356628

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	1.851279
S1	P3	2.069207
S2	C12	1.772575
S2	C10	1.814790
P3	O5	1.481810
P3	O4	1.591470
P3	N7	1.700321
O4	C15	1.446058
O6	C12	1.204045
N7	C8	1.463321
N7	C12	1.370143
C8	H18	1.086831
C8	C10	1.519589
C8	H17	1.091398
C9	C13	1.520056
C9	H19	1.090867
C9	C11	1.523937
C10	H21	1.087690
C10	H20	1.089273
C11	H22	1.092074
C11	H23	1.093326
C11	C14	1.522731
C13	H25	1.090071
C13	H24	1.090109
C13	H26	1.091240
C14	H28	1.091796
C14	H27	1.090232
C14	H29	1.090631
C15	H31	1.091410
C15	H30	1.092044
C15	C16	1.505961
C16	H32	1.090520
C16	H33	1.090356
C16	H34	1.090230

Solvation input


CPCM Dielectric	-0.03057244Eh
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	-1772.21357107	Eh
Nuclear Repulsion	1683.64443180	Eh
Electronic Energy	-3455.85800287	Eh
One Electron Energy	-5787.49550178	Eh
Two Electron Energy	2331.63749890	Eh
Potential Energy	-3539.44270262	Eh
Kinetic Energy	1767.22913154	Eh
Virial Ratio	2.00282048
Dispersion correction	-0.016162180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71968	-13.67729	0.04239
y	11.31143	-10.16049	1.15094
z	-6.97270	5.72318	-1.24952
μ [Debye]			4.31938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21357107	Eh
Final Single Point Energy	-1772.22973325
CPCM Dielectric	-0.03057244	Eh
Nuclear Repulsion	1683.6444318	Eh
Dispersion correction	-0.016162180	Eh

Report data

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