Fosthiazate_CONF194_octanol

Title:	Fosthiazate_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383311
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_CONF194_octanol
S	1.590206	0.229903	0.775326
S	-3.462384	0.453462	0.578961
P	0.428334	-0.716525	-0.651116
O	0.332049	-2.208914	-0.113722
O	0.869712	-0.510713	-2.051303
O	-1.381356	-0.666820	1.761199
N	-1.191231	-0.209930	-0.477363
C	-1.869885	0.531506	-1.540141
C	2.092515	1.787563	-0.096146
C	-3.354576	0.434075	-1.233073
C	1.595507	2.992932	0.690421
C	-1.835085	-0.238072	0.731453
C	3.601775	1.773315	-0.256888
C	0.084488	3.121561	0.757579
C	1.269463	-3.238792	-0.501858
C	2.535820	-3.213759	0.317020
H	-1.654466	0.093812	-2.511440
H	-1.540446	1.572219	-1.542395
H	1.623265	1.778213	-1.081132
H	-3.903787	1.274221	-1.652159
H	-3.785076	-0.493870	-1.607329
H	2.019050	2.975433	1.698841
H	2.012267	3.879358	0.202447
H	3.927623	2.686105	-0.759673
H	3.932609	0.924776	-0.854689
H	4.108916	1.727419	0.708430
H	-0.356855	3.148357	-0.241066
H	-0.370806	2.296074	1.306452
H	-0.201299	4.044002	1.264695
H	0.729826	-4.171803	-0.347851
H	1.486895	-3.155403	-1.568195
H	3.126935	-4.097263	0.071749
H	3.148769	-2.337673	0.107853
H	2.322623	-3.242209	1.385975

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	1.854207
S1	P3	2.068915
S2	C10	1.815342
S2	C12	1.774704
P3	O5	1.482463
P3	N7	1.705819
P3	O4	1.589115
O4	C15	1.445698
O6	C12	1.204189
N7	C12	1.369882
N7	C8	1.462804
C8	C10	1.519240
C8	H18	1.091613
C8	H17	1.086924
C9	C11	1.522701
C9	C13	1.517863
C9	H19	1.091091
C10	H20	1.087709
C10	H21	1.089257
C11	H23	1.094330
C11	H22	1.093895
C11	C14	1.517970
C13	H26	1.091392
C13	H24	1.091859
C13	H25	1.089420
C14	H29	1.090751
C14	H28	1.090863
C14	H27	1.092151
C15	H31	1.091469
C15	C16	1.508260
C15	H30	1.088777
C16	H33	1.089488
C16	H34	1.090379
C16	H32	1.090942

Solvation input


CPCM Dielectric	-0.03056236Eh
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	-1772.21090294	Eh
Nuclear Repulsion	1706.48637751	Eh
Electronic Energy	-3478.69728045	Eh
One Electron Energy	-5833.28319280	Eh
Two Electron Energy	2354.58591235	Eh
Potential Energy	-3539.44320420	Eh
Kinetic Energy	1767.23230126	Eh
Virial Ratio	2.00281717
Dispersion correction	-0.017595570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26433	-15.20968	0.05465
y	8.97618	-8.14887	0.82731
z	-4.04545	2.51056	-1.53490
μ [Debye]			4.43421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21090294	Eh
Final Single Point Energy	-1772.22849851
CPCM Dielectric	-0.03056236	Eh
Nuclear Repulsion	1706.48637751	Eh
Dispersion correction	-0.017595570	Eh

Report data

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