Fosthiazate_CONF291_octanol

Title:	Fosthiazate_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383301
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_CONF291_octanol
S	1.903819	0.512818	0.817853
S	-3.133909	0.012611	0.641047
P	0.894594	-0.695073	-0.517847
O	1.152869	-2.092722	0.192680
O	1.273295	-0.569395	-1.946143
O	-0.959824	-0.855810	1.863620
N	-0.779690	-0.372696	-0.372493
C	-1.627499	-0.102587	-1.532979
C	2.149765	2.032926	-0.208498
C	-2.813072	0.690144	-1.011641
C	0.848701	2.742521	-0.564521
C	-1.439293	-0.483714	0.823226
C	3.116050	2.902280	0.580790
C	-0.025903	3.153752	0.607276
C	1.046838	-3.347524	-0.517005
C	-0.365149	-3.683153	-0.928365
H	-1.954373	-1.043021	-1.981000
H	-1.086883	0.468617	-2.282975
H	2.641311	1.707673	-1.125860
H	-2.586937	1.752515	-0.927114
H	-3.687351	0.562777	-1.645840
H	1.131766	3.630747	-1.138180
H	0.273919	2.125279	-1.257970
H	3.313757	3.816111	0.017997
H	4.070380	2.399656	0.738638
H	2.721160	3.191003	1.555019
H	-0.359386	2.295542	1.191647
H	0.490394	3.834116	1.285713
H	-0.915923	3.672282	0.249102
H	1.714663	-3.330809	-1.379929
H	1.428442	-4.087275	0.184460
H	-0.378818	-4.699309	-1.325011
H	-1.052331	-3.647457	-0.082524
H	-0.738629	-3.026812	-1.715349

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	1.850571
S1	P3	2.064372
S2	C10	1.814763
S2	C12	1.775176
P3	O5	1.482983
P3	O4	1.589018
P3	N7	1.711222
O4	C15	1.445484
O6	C12	1.204477
N7	C8	1.462350
N7	C12	1.370089
C8	H18	1.086754
C8	C10	1.518486
C8	H17	1.091781
C9	C13	1.520677
C9	C11	1.524154
C9	H19	1.090394
C10	H20	1.089456
C10	H21	1.087564
C11	H23	1.091894
C11	H22	1.094603
C11	C14	1.518931
C13	H26	1.090147
C13	H25	1.090088
C13	H24	1.091289
C14	H29	1.090549
C14	H27	1.090516
C14	H28	1.090750
C15	H31	1.088534
C15	H30	1.091287
C15	C16	1.508500
C16	H32	1.090912
C16	H34	1.090695
C16	H33	1.090385

Solvation input


CPCM Dielectric	-0.03281423Eh
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	-1772.21113820	Eh
Nuclear Repulsion	1729.77328900	Eh
Electronic Energy	-3501.98442720	Eh
One Electron Energy	-5879.53043832	Eh
Two Electron Energy	2377.54601112	Eh
Potential Energy	-3539.44185420	Eh
Kinetic Energy	1767.23071600	Eh
Virial Ratio	2.00281821
Dispersion correction	-0.019429534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03322	-3.90321	-0.86999
y	10.11962	-9.29111	0.82851
z	-7.74930	5.88180	-1.86751
μ [Debye]			5.64422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.2111382	Eh
Final Single Point Energy	-1772.23056773
CPCM Dielectric	-0.03281423	Eh
Nuclear Repulsion	1729.773289	Eh
Dispersion correction	-0.019429534	Eh

Report data

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