Fosthiazate_CONF347_octanol

Title:	Fosthiazate_CONF347_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383295
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_CONF347_octanol
S	1.730077	0.273946	0.682653
S	-3.334729	0.304552	0.703591
P	0.540213	-0.702559	-0.697569
O	0.534950	-2.201672	-0.169464
O	0.910290	-0.476767	-2.114022
O	-1.180626	-0.771547	1.789006
N	-1.079837	-0.253791	-0.444440
C	-1.961924	0.106387	-1.554459
C	2.105798	1.850040	-0.209026
C	-3.051210	0.980463	-0.958378
C	0.867204	2.710106	-0.433703
C	-1.680638	-0.332140	0.786145
C	3.181566	2.541436	0.612889
C	0.110493	3.117004	0.819588
C	1.733297	-3.010978	-0.195060
C	1.325562	-4.458886	-0.269221
H	-2.384474	-0.796566	-1.998879
H	-1.414473	0.647385	-2.321975
H	2.525199	1.567190	-1.174925
H	-2.738487	2.020899	-0.874430
H	-3.966250	0.930291	-1.543941
H	1.206051	3.606617	-0.962236
H	0.192571	2.204056	-1.127845
H	2.858035	2.755828	1.631698
H	3.436682	3.490641	0.139129
H	4.091477	1.943567	0.667126
H	-0.244810	2.253714	1.383947
H	0.724618	3.719303	1.490580
H	-0.761114	3.717415	0.556706
H	2.352032	-2.740900	-1.053556
H	2.306411	-2.812840	0.712230
H	2.220443	-5.081709	-0.265870
H	0.715118	-4.747564	0.586847
H	0.771188	-4.672740	-1.183133

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	1.849413
S1	P3	2.067450
S2	C10	1.816419
S2	C12	1.774319
P3	O4	1.589422
P3	N7	1.700009
P3	O5	1.481310
O4	C15	1.446260
O6	C12	1.203670
N7	C8	1.462856
N7	C12	1.371656
C8	H17	1.091504
C8	H18	1.086951
C8	C10	1.518508
C9	H19	1.090350
C9	C11	1.524568
C9	C13	1.520148
C10	H20	1.089656
C10	H21	1.087520
C11	H22	1.094485
C11	C14	1.519512
C11	H23	1.092268
C13	H25	1.091111
C13	H26	1.090104
C13	H24	1.090233
C14	H28	1.090937
C14	H27	1.090876
C14	H29	1.090550
C15	H31	1.091281
C15	C16	1.506050
C15	H30	1.092149
C16	H32	1.090290
C16	H34	1.090091
C16	H33	1.090334

Solvation input


CPCM Dielectric	-0.03101106Eh
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	-1772.21340345	Eh
Nuclear Repulsion	1709.59077632	Eh
Electronic Energy	-3481.80417977	Eh
One Electron Energy	-5839.36325557	Eh
Two Electron Energy	2357.55907580	Eh
Potential Energy	-3539.45084659	Eh
Kinetic Energy	1767.23744313	Eh
Virial Ratio	2.00281567
Dispersion correction	-0.017792618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.83130	-10.79124	0.04006
y	8.73499	-7.62616	1.10883
z	-3.67281	2.40259	-1.27022
μ [Debye]			4.28696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21340345	Eh
Final Single Point Energy	-1772.23119607
CPCM Dielectric	-0.03101106	Eh
Nuclear Repulsion	1709.59077632	Eh
Dispersion correction	-0.017792618	Eh

Report data

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