Fosthiazate_CONF235_octanol

Title:	Fosthiazate_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383305
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_CONF235_octanol
S	1.401145	0.858769	1.228626
S	-3.446842	-0.485741	0.321794
P	0.755612	-0.361570	-0.314132
O	1.127588	-1.751496	0.360562
O	1.279131	-0.099680	-1.677307
O	-1.310328	-0.839752	1.830799
N	-0.955518	-0.330271	-0.377847
C	-1.684480	0.126201	-1.560755
C	1.590815	2.522740	0.443945
C	-3.082111	-0.461650	-1.454560
C	2.864333	2.647152	-0.380961
C	-1.722281	-0.582449	0.728615
C	0.350069	2.970612	-0.306197
C	4.143407	2.351523	0.381810
C	1.169840	-2.988212	-0.388513
C	-0.187835	-3.468535	-0.840357
H	-1.195908	-0.217014	-2.468588
H	-1.726920	1.216416	-1.576938
H	1.694151	3.142432	1.339646
H	-3.810651	0.153097	-1.978352
H	-3.130082	-1.476831	-1.846235
H	2.794831	2.012690	-1.265601
H	2.895188	3.677929	-0.746639
H	0.228322	2.435987	-1.247682
H	0.444145	4.030270	-0.549545
H	-0.554021	2.845398	0.288454
H	5.016582	2.553694	-0.238718
H	4.227336	2.970593	1.277305
H	4.198792	1.308584	0.692956
H	1.847845	-2.871106	-1.235415
H	1.617987	-3.701951	0.300326
H	-0.892838	-3.526695	-0.010382
H	-0.614825	-2.842264	-1.623909
H	-0.076519	-4.472787	-1.252338

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	2.070276
S1	C9	1.849459
S2	C10	1.813572
S2	C12	1.774533
P3	O5	1.483545
P3	O4	1.589174
P3	N7	1.712602
O4	C15	1.446501
O6	C12	1.204458
N7	C8	1.462540
N7	C12	1.369590
C8	C10	1.519940
C8	H17	1.086582
C8	H18	1.091161
C9	H19	1.094064
C9	C11	1.522431
C9	C13	1.517482
C10	H20	1.087678
C10	H21	1.089175
C11	H22	1.090853
C11	C14	1.518304
C11	H23	1.094154
C13	H25	1.091304
C13	H24	1.089514
C13	H26	1.089343
C14	H28	1.091881
C14	H27	1.090120
C14	H29	1.089771
C15	H31	1.088466
C15	H30	1.091168
C15	C16	1.509356
C16	H32	1.090537
C16	H34	1.091165
C16	H33	1.090179

Solvation input


CPCM Dielectric	-0.03190682Eh
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	-1772.20951547	Eh
Nuclear Repulsion	1713.98735311	Eh
Electronic Energy	-3486.19686858	Eh
One Electron Energy	-5848.16421911	Eh
Two Electron Energy	2361.96735053	Eh
Potential Energy	-3539.44211202	Eh
Kinetic Energy	1767.23259655	Eh
Virial Ratio	2.00281622
Dispersion correction	-0.018471633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.63273	-11.41881	-0.78608
y	7.18452	-6.74407	0.44045
z	-10.59165	8.60537	-1.98628
μ [Debye]			5.54393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20951547	Eh
Final Single Point Energy	-1772.2279871
CPCM Dielectric	-0.03190682	Eh
Nuclear Repulsion	1713.98735311	Eh
Dispersion correction	-0.018471633	Eh

Report data

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