Fosthiazate_CONF9_gas

Title:	Fosthiazate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383319
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_CONF9_gas
S	0.936270	0.474208	1.142408
S	-4.017619	-0.003802	0.286223
P	0.122266	-0.617495	-0.427964
O	0.114394	-2.120476	0.084814
O	0.710262	-0.306820	-1.746976
O	-1.949493	-0.790384	1.745377
N	-1.556026	-0.335004	-0.467840
C	-2.178878	0.351911	-1.588931
C	1.884533	1.765821	0.221140
C	-3.662458	0.030970	-1.491724
C	1.880336	3.028190	1.079479
C	-2.333036	-0.453593	0.664456
C	3.284566	1.274570	-0.093969
C	0.508708	3.660846	1.255968
C	1.209598	-2.775306	0.731664
C	2.432458	-2.903039	-0.148706
H	-1.756289	0.005338	-2.528398
H	-2.016781	1.430532	-1.516441
H	1.350618	1.961495	-0.709495
H	-4.268729	0.790008	-1.981062
H	-3.891992	-0.940254	-1.929105
H	2.328569	2.814381	2.054336
H	2.550801	3.743996	0.594121
H	3.849549	2.057684	-0.604115
H	3.254438	0.408547	-0.752092
H	3.825157	1.005884	0.814001
H	-0.178341	2.998066	1.780897
H	0.579447	4.585716	1.827650
H	0.062639	3.904453	0.290266
H	1.451040	-2.252024	1.659133
H	0.823016	-3.757890	0.998766
H	3.177102	-3.518213	0.357241
H	2.192146	-3.376159	-1.099773
H	2.889851	-1.935932	-0.355014

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	1.848297
S1	P3	2.078578
S2	C12	1.784150
S2	C10	1.813407
P3	O4	1.588066
P3	O5	1.477177
P3	N7	1.702368
O4	C15	1.430625
O6	C12	1.195376
N7	C12	1.378369
N7	C8	1.454868
C8	H17	1.086873
C8	H18	1.093139
C8	C10	1.521007
C9	C11	1.526545
C9	C13	1.516810
C9	H19	1.090612
C10	H20	1.087729
C10	H21	1.089616
C11	H22	1.094063
C11	H23	1.094292
C11	C14	1.520778
C13	H26	1.090340
C13	H24	1.092118
C13	H25	1.088131
C14	H29	1.091285
C14	H28	1.089591
C14	H27	1.089433
C15	H31	1.089156
C15	H30	1.091933
C15	C16	1.512202
C16	H32	1.090374
C16	H34	1.089526
C16	H33	1.089092

Total SCF energy

	Value	Units
Total Energy	-1772.18762203	Eh
Nuclear Repulsion	1694.86323665	Eh
Electronic Energy	-3467.05085867	Eh
One Electron Energy	-5809.42467730	Eh
Two Electron Energy	2342.37381862	Eh
Potential Energy	-3539.47495856	Eh
Kinetic Energy	1767.28733653	Eh
Virial Ratio	2.00277277
Dispersion correction	-0.016439851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.80588	-19.43574	0.37013
y	9.93629	-9.50476	0.43153
z	-2.59704	1.90124	-0.69580
μ [Debye]			2.28389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18762203	Eh
Final Single Point Energy	-1772.20406188
Nuclear Repulsion	1694.86323665	Eh
Dispersion correction	-0.016439851	Eh

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