Fosthiazate_CONF415_gas

Title:	Fosthiazate_CONF415_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383342
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_CONF415_gas
S	1.053047	1.133303	0.926106
S	-3.653696	-0.382453	0.435195
P	0.522364	-0.377868	-0.379466
O	0.952153	-1.691178	0.414632
O	1.001558	-0.232546	-1.771408
O	-1.441810	-0.522316	1.888033
N	-1.190023	-0.440638	-0.388543
C	-1.949392	-0.048222	-1.567209
C	2.440272	1.893066	-0.030862
C	-3.356833	-0.582245	-1.342380
C	2.629983	3.308700	0.507403
C	-1.908516	-0.467323	0.788459
C	3.698712	1.054080	0.094828
C	1.466526	4.249936	0.235694
C	0.743439	-2.988533	-0.159134
C	1.929447	-3.422416	-0.990888
H	-1.501501	-0.467289	-2.464667
H	-1.964707	1.040120	-1.668871
H	2.126976	1.940597	-1.074613
H	-4.092850	-0.018052	-1.911121
H	-3.436574	-1.635301	-1.612507
H	2.846710	3.269800	1.579082
H	3.533760	3.705389	0.035010
H	4.517992	1.525672	-0.451988
H	3.558897	0.057265	-0.319987
H	4.000112	0.949542	1.137171
H	0.554513	3.924989	0.735157
H	1.694721	5.256301	0.585963
H	1.254326	4.312119	-0.832740
H	0.590747	-3.657632	0.687152
H	-0.175759	-3.004985	-0.752949
H	2.069711	-2.770839	-1.851573
H	2.844033	-3.417949	-0.398592
H	1.771401	-4.438503	-1.354260

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	1.848627
S1	P3	2.066345
S2	C12	1.782597
S2	C10	1.813234
P3	N7	1.713561
P3	O5	1.479273
P3	O4	1.593767
O4	C15	1.433841
O6	C12	1.195785
N7	C8	1.455983
N7	C12	1.379231
C8	H17	1.087039
C8	H18	1.093187
C8	C10	1.522044
C9	H19	1.090793
C9	C11	1.526348
C9	C13	1.517685
C10	H21	1.090071
C10	H20	1.087888
C11	C14	1.520981
C11	H22	1.094066
C11	H23	1.094226
C13	H26	1.090068
C13	H25	1.088696
C13	H24	1.092074
C14	H28	1.089739
C14	H29	1.091076
C14	H27	1.089413
C15	H31	1.094446
C15	H30	1.089591
C15	C16	1.512179
C16	H33	1.089634
C16	H32	1.088579
C16	H34	1.090619

Total SCF energy

	Value	Units
Total Energy	-1772.18761221	Eh
Nuclear Repulsion	1682.79084575	Eh
Electronic Energy	-3454.97845796	Eh
One Electron Energy	-5785.24317768	Eh
Two Electron Energy	2330.26471972	Eh
Potential Energy	-3539.46345744	Eh
Kinetic Energy	1767.27584523	Eh
Virial Ratio	2.00277929
Dispersion correction	-0.015953870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.81664	-17.91753	-0.10090
y	5.89595	-6.06545	-0.16950
z	-8.75172	7.50796	-1.24376
μ [Debye]			3.20089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18761221	Eh
Final Single Point Energy	-1772.20356608
Nuclear Repulsion	1682.79084575	Eh
Dispersion correction	-0.015953870	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License