Fosthiazate_CONF553_gas

Title:	Fosthiazate_CONF553_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383327
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_CONF553_gas
S	0.953890	1.178716	0.886987
S	-3.603391	-0.833421	0.650120
P	0.429956	-0.202264	-0.558856
O	1.070871	-1.547731	-0.000781
O	0.733230	0.175061	-1.954237
O	-1.235452	-0.993707	1.826528
N	-1.258217	-0.451709	-0.401203
C	-2.183731	0.057386	-1.402878
C	2.174588	2.182247	-0.071288
C	-3.497665	-0.667567	-1.152098
C	2.264357	3.523589	0.655167
C	-1.828802	-0.779765	0.810549
C	3.501980	1.453266	-0.172265
C	3.187644	4.513960	-0.042941
C	0.813805	-2.809852	-0.629423
C	0.949434	-3.893319	0.412862
H	-1.804468	-0.137373	-2.402727
H	-2.313725	1.136896	-1.289434
H	1.755987	2.335827	-1.066788
H	-4.345694	-0.098517	-1.527163
H	-3.506728	-1.655603	-1.612619
H	1.262801	3.953498	0.726189
H	2.606300	3.363778	1.682008
H	4.221261	2.041354	-0.744131
H	3.392405	0.498000	-0.682807
H	3.921818	1.264373	0.816286
H	2.902910	4.656115	-1.086822
H	3.140842	5.486916	0.445771
H	4.228455	4.192261	-0.022328
H	-0.190459	-2.826348	-1.064511
H	1.528260	-2.948004	-1.444126
H	1.944941	-3.893181	0.855231
H	0.219999	-3.760322	1.210581
H	0.784740	-4.868808	-0.044949

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	1.848099
S1	P3	2.066900
S2	C12	1.782634
S2	C10	1.812919
P3	N7	1.713769
P3	O5	1.476969
P3	O4	1.591383
O4	C15	1.433256
O6	C12	1.195846
N7	C12	1.378960
N7	C8	1.455715
C8	H18	1.093211
C8	H17	1.086954
C8	C10	1.521470
C9	H19	1.090795
C9	C13	1.517755
C9	C11	1.528069
C10	H20	1.087954
C10	H21	1.090127
C11	H23	1.094014
C11	H22	1.092236
C11	C14	1.523367
C13	H24	1.090983
C13	H25	1.088666
C13	H26	1.090494
C14	H28	1.089804
C14	H29	1.089588
C14	H27	1.091315
C15	C16	1.509521
C15	H30	1.094587
C15	H31	1.092370
C16	H33	1.089091
C16	H34	1.090089
C16	H32	1.089369

Total SCF energy

	Value	Units
Total Energy	-1772.18736229	Eh
Nuclear Repulsion	1668.72712188	Eh
Electronic Energy	-3440.91448417	Eh
One Electron Energy	-5757.08650175	Eh
Two Electron Energy	2316.17201758	Eh
Potential Energy	-3539.47162099	Eh
Kinetic Energy	1767.28425870	Eh
Virial Ratio	2.00277437
Dispersion correction	-0.015832384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97474	-18.26627	-0.29153
y	7.63254	-7.61631	0.01623
z	-6.23244	5.17464	-1.05779
μ [Debye]			2.78924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18736229	Eh
Final Single Point Energy	-1772.20319467
Nuclear Repulsion	1668.72712188	Eh
Dispersion correction	-0.015832384	Eh

Report data

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