Fosthiazate_CONF579_octanol

Title:	Fosthiazate_CONF579_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383258
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_CONF579_octanol
S	0.616833	1.389526	0.800760
S	-3.813914	-0.921643	0.741856
P	0.180547	-0.147192	-0.496605
O	0.911212	-1.398411	0.166675
O	0.472896	0.064919	-1.936474
O	-1.451540	-1.088730	1.901023
N	-1.497824	-0.358648	-0.277935
C	-2.422550	-0.253403	-1.410743
C	2.439124	1.569239	0.489043
C	-3.794769	0.007404	-0.815580
C	2.674232	2.583301	-0.623608
C	-2.051882	-0.803500	0.897914
C	3.077733	1.944206	1.815174
C	4.142358	2.707535	-1.007696
C	1.196020	-2.587011	-0.610957
C	2.622460	-2.572592	-1.097934
H	-2.415307	-1.183109	-1.981217
H	-2.133652	0.562597	-2.068042
H	2.814190	0.589386	0.184350
H	-3.952944	1.064595	-0.605857
H	-4.585899	-0.344507	-1.473954
H	2.100648	2.284448	-1.502521
H	2.284915	3.556551	-0.312476
H	4.161586	2.002003	1.703529
H	2.868624	1.200261	2.583338
H	2.728589	2.915016	2.172793
H	4.565927	1.738136	-1.278805
H	4.253402	3.364986	-1.870914
H	4.750136	3.124389	-0.204118
H	1.017841	-3.423255	0.064393
H	0.495881	-2.684060	-1.443790
H	2.802532	-1.756197	-1.798470
H	3.325966	-2.483811	-0.268881
H	2.835820	-3.508899	-1.616174

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	2.057912
S1	C9	1.857474
S2	C12	1.772870
S2	C10	1.813588
P3	N7	1.705714
P3	O5	1.484480
P3	O4	1.593537
O4	C15	1.448654
O6	C12	1.203326
N7	C8	1.466100
N7	C12	1.373861
C8	C10	1.518297
C8	H18	1.086904
C8	H17	1.090801
C9	C13	1.518896
C9	H19	1.092531
C9	C11	1.523676
C10	H20	1.089337
C10	H21	1.087743
C11	H22	1.091238
C11	H23	1.093429
C11	C14	1.522613
C13	H24	1.091120
C13	H26	1.091909
C13	H25	1.089613
C14	H28	1.090742
C14	H29	1.090366
C14	H27	1.092083
C15	H30	1.089564
C15	H31	1.092348
C15	C16	1.507344
C16	H33	1.090932
C16	H34	1.091222
C16	H32	1.090723

Solvation input


CPCM Dielectric	-0.03194517Eh
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	-1772.21133095	Eh
Nuclear Repulsion	1669.95594997	Eh
Electronic Energy	-3442.16728093	Eh
One Electron Energy	-5760.21310283	Eh
Two Electron Energy	2318.04582191	Eh
Potential Energy	-3539.42297851	Eh
Kinetic Energy	1767.21164756	Eh
Virial Ratio	2.00282914
Dispersion correction	-0.016110957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.89669	-25.74381	0.15288
y	6.38778	-6.32382	0.06396
z	-8.38306	6.96171	-1.42135
μ [Debye]			3.63726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21133095	Eh
Final Single Point Energy	-1772.22744191
CPCM Dielectric	-0.03194517	Eh
Nuclear Repulsion	1669.95594997	Eh
Dispersion correction	-0.016110957	Eh

Report data

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