Fosthiazate_CONF529_octanol

Title:	Fosthiazate_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383266
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_CONF529_octanol
S	0.836337	1.262862	0.801055
S	-3.615854	-0.921467	0.605632
P	0.397641	-0.221197	-0.568407
O	1.082262	-1.512976	0.058439
O	0.742622	0.093128	-1.975445
O	-1.261388	-1.005618	1.799294
N	-1.281077	-0.500574	-0.435773
C	-2.213938	-0.038683	-1.463364
C	2.240219	2.117734	-0.052639
C	-3.514545	-0.778828	-1.201458
C	2.361746	3.475886	0.636357
C	-1.856119	-0.825048	0.766963
C	3.503495	1.282450	0.014537
C	3.450323	4.345850	0.024077
C	0.869422	-2.817352	-0.532813
C	2.028598	-3.701322	-0.155630
H	-1.837220	-0.271642	-2.455504
H	-2.355319	1.041091	-1.384098
H	1.938217	2.269443	-1.089766
H	-4.370450	-0.225762	-1.581406
H	-3.510629	-1.774963	-1.641802
H	1.404187	3.996566	0.563406
H	2.563783	3.334252	1.702272
H	4.314614	1.779423	-0.519985
H	3.373019	0.305048	-0.449289
H	3.821741	1.127487	1.046466
H	3.319814	4.449941	-1.054721
H	3.420220	5.346347	0.456585
H	4.448120	3.945711	0.204183
H	-0.070708	-3.219741	-0.150791
H	0.787200	-2.732279	-1.618550
H	2.120083	-3.802737	0.926094
H	1.868208	-4.696518	-0.571409
H	2.969151	-3.319242	-0.552862

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	2.066473
S1	C9	1.852157
S2	C10	1.815539
S2	C12	1.769743
P3	N7	1.706967
P3	O5	1.482420
P3	O4	1.590703
O4	C15	1.447852
O6	C12	1.204997
N7	C8	1.462709
N7	C12	1.372053
C8	C10	1.519206
C8	H18	1.091872
C8	H17	1.086521
C9	H19	1.090804
C9	C11	1.527763
C9	C13	1.515941
C10	H20	1.087573
C10	H21	1.089130
C11	H22	1.092405
C11	H23	1.094100
C11	C14	1.522079
C13	H26	1.090950
C13	H25	1.089712
C13	H24	1.091151
C14	H29	1.090022
C14	H27	1.091638
C14	H28	1.090396
C15	H31	1.092164
C15	H30	1.091651
C15	C16	1.505775
C16	H32	1.090312
C16	H34	1.090146
C16	H33	1.090418

Solvation input


CPCM Dielectric	-0.03096078Eh
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	-1772.21351956	Eh
Nuclear Repulsion	1663.63161972	Eh
Electronic Energy	-3435.84513927	Eh
One Electron Energy	-5747.56109989	Eh
Two Electron Energy	2311.71596061	Eh
Potential Energy	-3539.44667751	Eh
Kinetic Energy	1767.23315796	Eh
Virial Ratio	2.00281817
Dispersion correction	-0.015598977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.23916	-21.70118	-0.46202
y	7.08501	-7.12348	-0.03847
z	-6.50790	4.86851	-1.63939
μ [Debye]			4.33042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21351956	Eh
Final Single Point Energy	-1772.22911853
CPCM Dielectric	-0.03096078	Eh
Nuclear Repulsion	1663.63161972	Eh
Dispersion correction	-0.015598977	Eh

Report data

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