Fosthiazate_CONF69_gas

Title:	Fosthiazate_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383321
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_CONF69_gas
S	0.841677	0.902376	0.743163
S	-3.839353	-0.684349	0.366345
P	0.214863	-0.318961	-0.827546
O	0.640714	-1.812762	-0.507818
O	0.579828	0.184750	-2.164905
O	-1.486200	-1.232102	1.452496
N	-1.484388	-0.397094	-0.679714
C	-2.357605	0.329115	-1.587746
C	2.125242	1.904037	-0.129845
C	-3.739346	-0.282366	-1.399937
C	2.355029	3.163095	0.700975
C	-2.069932	-0.831608	0.483992
C	3.399303	1.103215	-0.323596
C	1.155263	4.093202	0.789530
C	1.440052	-2.299466	0.575997
C	1.112866	-3.756987	0.785883
H	-2.010182	0.222675	-2.612265
H	-2.370905	1.393244	-1.336595
H	1.709167	2.177450	-1.100182
H	-4.526931	0.418253	-1.668556
H	-3.859918	-1.191254	-1.988719
H	2.697866	2.887232	1.702650
H	3.190365	3.695235	0.235903
H	3.799720	0.758228	0.630070
H	4.158616	1.722229	-0.806044
H	3.233418	0.238088	-0.964187
H	0.807936	4.381215	-0.203776
H	0.317817	3.630207	1.310268
H	1.414000	5.005700	1.326118
H	2.493725	-2.165989	0.319123
H	1.240049	-1.728100	1.481737
H	1.298410	-4.345034	-0.112330
H	1.737765	-4.156838	1.584618
H	0.071118	-3.881020	1.077762

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	2.086070
S1	C9	1.847432
S2	C10	1.814206
S2	C12	1.779432
P3	O4	1.585880
P3	N7	1.707458
P3	O5	1.474942
O4	C15	1.431949
O6	C12	1.199641
N7	C12	1.373272
N7	C8	1.454101
C8	C10	1.522626
C8	H18	1.093446
C8	H17	1.087047
C9	C11	1.525874
C9	H19	1.090609
C9	C13	1.517263
C10	H20	1.087802
C10	H21	1.089623
C11	H22	1.094071
C11	C14	1.520651
C11	H23	1.094190
C13	H25	1.092012
C13	H26	1.089183
C13	H24	1.090334
C14	H29	1.089736
C14	H27	1.090983
C14	H28	1.089426
C15	C16	1.508466
C15	H31	1.089415
C15	H30	1.092715
C16	H33	1.090118
C16	H32	1.089501
C16	H34	1.088952

Total SCF energy

	Value	Units
Total Energy	-1772.18806002	Eh
Nuclear Repulsion	1685.22785608	Eh
Electronic Energy	-3457.41591610	Eh
One Electron Energy	-5790.08898312	Eh
Two Electron Energy	2332.67306702	Eh
Potential Energy	-3539.46436518	Eh
Kinetic Energy	1767.27630516	Eh
Virial Ratio	2.00277928
Dispersion correction	-0.016101856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.59797	-17.51790	0.08008
y	8.95960	-8.46144	0.49816
z	0.84339	-1.13000	-0.28660
μ [Debye]			1.47493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18806002	Eh
Final Single Point Energy	-1772.20416187
Nuclear Repulsion	1685.22785608	Eh
Dispersion correction	-0.016101856	Eh

Report data

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