Fosthiazate_CONF405_gas

Title:	Fosthiazate_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383345
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_CONF405_gas
S	1.501119	0.693309	1.093708
S	-3.455780	-0.098215	0.655896
P	0.657011	-0.485291	-0.380768
O	0.935902	-1.928070	0.229576
O	1.079074	-0.209078	-1.771187
O	-1.225642	-0.714086	1.949741
N	-1.052294	-0.337837	-0.304662
C	-1.815481	0.242251	-1.400644
C	2.431930	1.927953	0.079533
C	-3.265636	-0.143396	-1.146302
C	1.724083	3.277189	0.089089
C	-1.721366	-0.442409	0.895993
C	3.839407	2.015402	0.648994
C	0.335458	3.265782	-0.526536
C	0.428032	-3.111105	-0.400118
C	1.387348	-3.638597	-1.443595
H	-1.462197	-0.142333	-2.354210
H	-1.707114	1.329290	-1.411698
H	2.473401	1.540571	-0.939162
H	-3.952022	0.559134	-1.614243
H	-3.487379	-1.145866	-1.512726
H	1.675112	3.655794	1.114027
H	2.359873	3.976564	-0.463399
H	4.425814	2.733357	0.072816
H	4.346705	1.053389	0.607961
H	3.833559	2.351491	1.686669
H	0.354862	2.850772	-1.535784
H	-0.354389	2.671452	0.073782
H	-0.071340	4.274928	-0.587324
H	0.289272	-3.830280	0.406232
H	-0.557795	-2.921147	-0.835907
H	1.000010	-4.568967	-1.860188
H	1.518813	-2.929102	-2.259043
H	2.363957	-3.847827	-1.008663

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	P3	2.067776
S1	C9	1.849137
S2	C12	1.784463
S2	C10	1.812764
P3	O4	1.591198
P3	O5	1.479086
P3	N7	1.717340
O4	C15	1.433185
O6	C12	1.195799
N7	C12	1.378465
N7	C8	1.456068
C8	H17	1.087199
C8	H18	1.092483
C8	C10	1.521960
C9	H19	1.090653
C9	C11	1.523672
C9	C13	1.520830
C10	H21	1.090130
C10	H20	1.087954
C11	H22	1.093727
C11	H23	1.094805
C11	C14	1.519014
C13	H26	1.090761
C13	H24	1.091473
C13	H25	1.088349
C14	H29	1.089750
C14	H28	1.090641
C14	H27	1.091417
C15	H31	1.094464
C15	H30	1.089343
C15	C16	1.512408
C16	H34	1.089361
C16	H33	1.088863
C16	H32	1.090490

Total SCF energy

	Value	Units
Total Energy	-1772.18722573	Eh
Nuclear Repulsion	1702.56981756	Eh
Electronic Energy	-3474.75704329	Eh
One Electron Energy	-5824.72890452	Eh
Two Electron Energy	2349.97186123	Eh
Potential Energy	-3539.46251265	Eh
Kinetic Energy	1767.27528691	Eh
Virial Ratio	2.00277939
Dispersion correction	-0.017322069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.21635	-11.57610	-0.35976
y	7.39315	-7.23767	0.15548
z	-11.10866	9.83718	-1.27148
μ [Debye]			3.38188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18722573	Eh
Final Single Point Energy	-1772.2045478
Nuclear Repulsion	1702.56981756	Eh
Dispersion correction	-0.017322069	Eh

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