Fosthiazate_CONF134_octanol

Title:	Fosthiazate_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383315
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_CONF134_octanol
S	0.580776	1.727504	0.635247
S	-3.667325	-0.881690	0.263467
P	0.443623	-0.042664	-0.421662
O	1.045159	-1.138127	0.564992
O	0.987307	-0.055516	-1.800861
O	-1.552035	-0.585676	1.811750
N	-1.238456	-0.335647	-0.451064
C	-2.029196	-0.086326	-1.656314
C	2.240664	2.410980	0.172631
C	-3.284691	-0.928027	-1.510564
C	3.392107	1.441830	0.403747
C	-1.971262	-0.581033	0.683227
C	2.226966	3.011391	-1.220714
C	3.551273	0.974170	1.839683
C	1.454111	-2.442753	0.094391
C	0.289816	-3.334057	-0.263665
H	-1.474943	-0.376285	-2.544813
H	-2.276827	0.974813	-1.727779
H	2.321356	3.222496	0.902250
H	-4.111328	-0.512868	-2.082552
H	-3.121321	-1.959863	-1.818663
H	3.309610	0.590068	-0.275914
H	4.300639	1.970189	0.099090
H	2.138742	2.250728	-1.993916
H	3.161516	3.551100	-1.387649
H	1.409588	3.721329	-1.342482
H	3.705559	1.819848	2.512458
H	2.680368	0.424075	2.195254
H	4.416360	0.317194	1.934691
H	2.136169	-2.329851	-0.750012
H	2.020310	-2.862956	0.923770
H	-0.241638	-2.987141	-1.150381
H	0.672121	-4.331874	-0.483652
H	-0.418470	-3.422735	0.560423

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	2.066244
S1	C9	1.853748
S2	C12	1.772914
S2	C10	1.815418
P3	O4	1.592285
P3	N7	1.707657
P3	O5	1.482548
O4	C15	1.445945
O6	C12	1.203884
N7	C12	1.372529
N7	C8	1.462894
C8	H17	1.086602
C8	H18	1.091991
C8	C10	1.518543
C9	C13	1.517264
C9	H19	1.094264
C9	C11	1.522658
C10	H21	1.089174
C10	H20	1.087592
C11	H22	1.092814
C11	C14	1.518536
C11	H23	1.094262
C13	H24	1.088225
C13	H25	1.092033
C13	H26	1.089471
C14	H27	1.091605
C14	H29	1.090422
C14	H28	1.089730
C15	H31	1.088587
C15	H30	1.091314
C15	C16	1.509374
C16	H34	1.090254
C16	H32	1.090440
C16	H33	1.090958

Solvation input


CPCM Dielectric	-0.03035267Eh
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	-1772.21046852	Eh
Nuclear Repulsion	1709.36929975	Eh
Electronic Energy	-3481.57976827	Eh
One Electron Energy	-5839.17985446	Eh
Two Electron Energy	2357.60008618	Eh
Potential Energy	-3539.43889814	Eh
Kinetic Energy	1767.22842962	Eh
Virial Ratio	2.00281913
Dispersion correction	-0.018031317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.24775	-19.01242	0.23533
y	0.13692	-0.38423	-0.24731
z	-5.37428	3.74266	-1.63162
μ [Debye]			4.23705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21046852	Eh
Final Single Point Energy	-1772.22849984
CPCM Dielectric	-0.03035267	Eh
Nuclear Repulsion	1709.36929975	Eh
Dispersion correction	-0.018031317	Eh

Report data

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