Fosthiazate_CONF450_gas

Title:	Fosthiazate_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383334
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_CONF450_gas
S	1.451211	0.920481	0.865732
S	-3.333694	-0.428865	0.484708
P	0.790318	-0.411565	-0.568541
O	1.231853	-1.803170	0.064718
O	1.190680	-0.123505	-1.961501
O	-1.049579	-0.848103	1.763337
N	-0.923864	-0.441993	-0.487860
C	-1.734634	0.123258	-1.555991
C	2.446787	2.069963	-0.186578
C	-3.145136	-0.395940	-1.318447
C	2.503804	3.409221	0.544205
C	-1.574914	-0.614341	0.714299
C	3.825355	1.491337	-0.444414
C	1.170033	4.132573	0.644955
C	0.804305	-3.043000	-0.512190
C	1.497880	-4.165405	0.218673
H	-1.353051	-0.184607	-2.526064
H	-1.718629	1.215803	-1.512731
H	1.916004	2.194400	-1.131319
H	-3.891938	0.259196	-1.761814
H	-3.277042	-1.400698	-1.719432
H	2.936596	3.269462	1.539271
H	3.214403	4.036036	-0.002811
H	4.414510	2.185869	-1.047142
H	3.764207	0.551517	-0.989133
H	4.359724	1.314823	0.489269
H	0.744805	4.309559	-0.344119
H	0.441995	3.563766	1.221928
H	1.291824	5.101394	1.128628
H	-0.280428	-3.137095	-0.414910
H	1.050523	-3.060165	-1.576951
H	1.186151	-5.121546	-0.200700
H	2.579974	-4.091045	0.123136
H	1.243018	-4.159994	1.277226

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	1.849280
S1	P3	2.065978
S2	C12	1.783373
S2	C10	1.813286
P3	N7	1.716349
P3	O5	1.477703
P3	O4	1.591394
O4	C15	1.432759
O6	C12	1.196287
N7	C12	1.377954
N7	C8	1.455253
C8	C10	1.521680
C8	H18	1.093518
C8	H17	1.086935
C9	C13	1.517148
C9	H19	1.090757
C9	C11	1.526731
C10	H20	1.087884
C10	H21	1.089829
C11	H23	1.094109
C11	H22	1.094074
C11	C14	1.520636
C13	H24	1.092135
C13	H25	1.087989
C13	H26	1.090170
C14	H27	1.091059
C14	H28	1.089256
C14	H29	1.089673
C15	H30	1.093144
C15	H31	1.092993
C15	C16	1.508310
C16	H32	1.089612
C16	H34	1.088815
C16	H33	1.088845

Total SCF energy

	Value	Units
Total Energy	-1772.18841168	Eh
Nuclear Repulsion	1679.81698815	Eh
Electronic Energy	-3452.00539983	Eh
One Electron Energy	-5779.27127962	Eh
Two Electron Energy	2327.26587979	Eh
Potential Energy	-3539.47373389	Eh
Kinetic Energy	1767.28532221	Eh
Virial Ratio	2.00277436
Dispersion correction	-0.015734712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.36464	-13.74704	-0.38240
y	6.98983	-6.92130	0.06853
z	-5.75811	4.62976	-1.12835
μ [Debye]			3.03327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18841168	Eh
Final Single Point Energy	-1772.20414639
Nuclear Repulsion	1679.81698815	Eh
Dispersion correction	-0.015734712	Eh

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