Fosthiazate_CONF20_gas

Title:	Fosthiazate_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383364
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_CONF20_gas
S	1.644186	0.201948	0.587286
S	-3.437746	0.229844	0.727566
P	0.415560	-0.625362	-0.868039
O	0.417759	-2.181456	-0.561960
O	0.722433	-0.219495	-2.251699
O	-1.268617	-1.010375	1.602369
N	-1.192682	-0.146723	-0.519630
C	-2.085013	0.365924	-1.548887
C	2.033722	1.818167	-0.212441
C	-3.163029	1.146982	-0.812214
C	0.823353	2.742257	-0.304091
C	-1.779543	-0.424758	0.690008
C	3.182859	2.409312	0.592215
C	0.132970	3.061448	1.012293
C	1.117424	-2.877122	0.478539
C	0.519307	-4.256781	0.600248
H	-2.525302	-0.460023	-2.112942
H	-1.539695	0.996388	-2.247038
H	2.379427	1.588879	-1.220564
H	-2.837010	2.160686	-0.577786
H	-4.084109	1.198500	-1.388850
H	1.169378	3.669549	-0.772447
H	0.104905	2.316350	-1.006744
H	3.447687	3.385563	0.184049
H	4.067330	1.775981	0.544972
H	2.924746	2.547206	1.641795
H	-0.239764	2.161979	1.501802
H	0.797942	3.566618	1.713038
H	-0.716667	3.723713	0.844390
H	2.177508	-2.926757	0.221371
H	1.017195	-2.343039	1.424161
H	1.047191	-4.812867	1.374937
H	-0.530997	-4.199952	0.882752
H	0.602961	-4.814205	-0.331979

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	1.844848
S1	P3	2.076520
S2	C12	1.783130
S2	C10	1.813156
P3	O4	1.585912
P3	N7	1.713746
P3	O5	1.474250
O4	C15	1.433918
O6	C12	1.198497
N7	C8	1.455483
N7	C12	1.372929
C8	H18	1.087323
C8	C10	1.521465
C8	H17	1.092795
C9	C11	1.525561
C9	C13	1.522314
C9	H19	1.090136
C10	H20	1.090340
C10	H21	1.087912
C11	H22	1.094971
C11	C14	1.520322
C11	H23	1.091460
C13	H25	1.088866
C13	H24	1.090779
C13	H26	1.089612
C14	H27	1.089768
C14	H29	1.090261
C14	H28	1.090150
C15	C16	1.508647
C15	H31	1.090638
C15	H30	1.091960
C16	H32	1.089971
C16	H34	1.089388
C16	H33	1.089117

Total SCF energy

	Value	Units
Total Energy	-1772.18625719	Eh
Nuclear Repulsion	1719.41226309	Eh
Electronic Energy	-3491.59852028	Eh
One Electron Energy	-5858.30441509	Eh
Two Electron Energy	2366.70589481	Eh
Potential Energy	-3539.46269491	Eh
Kinetic Energy	1767.27643772	Eh
Virial Ratio	2.00277818
Dispersion correction	-0.018204515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11929	-9.19571	-0.07642
y	9.70414	-8.89292	0.81122
z	1.61830	-1.76919	-0.15089
μ [Debye]			2.10629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18625719	Eh
Final Single Point Energy	-1772.2044617
Nuclear Repulsion	1719.41226309	Eh
Dispersion correction	-0.018204515	Eh

Report data

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