Fosthiazate_CONF319_gas

Title:	Fosthiazate_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383354
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_CONF319_gas
S	1.782802	0.620049	1.040878
S	-3.160397	-0.294302	0.689372
P	0.931244	-0.494490	-0.479606
O	1.300422	-1.961467	0.014394
O	1.301614	-0.129209	-1.863340
O	-0.898505	-1.049792	1.849654
N	-0.771405	-0.354161	-0.328292
C	-1.625272	-0.027108	-1.459220
C	2.524578	2.007585	0.067894
C	-2.890166	0.583827	-0.873166
C	1.655199	3.256217	0.136615
C	-1.415884	-0.635253	0.854321
C	3.919035	2.246334	0.626592
C	0.273969	3.101457	-0.477204
C	1.085072	-3.114851	-0.810174
C	-0.336838	-3.630118	-0.749284
H	-1.866484	-0.930068	-2.027503
H	-1.122167	0.665741	-2.129061
H	2.601883	1.667990	-0.965643
H	-2.767748	1.649140	-0.676908
H	-3.742861	0.445883	-1.534650
H	1.567272	3.581184	1.176982
H	2.195309	4.051608	-0.387057
H	4.398388	3.061629	0.081739
H	4.543590	1.360275	0.528016
H	3.889464	2.525912	1.680627
H	0.337621	2.742086	-1.505583
H	-0.332255	2.397327	0.093525
H	-0.253696	4.055012	-0.487591
H	1.380760	-2.897144	-1.839210
H	1.772906	-3.864859	-0.422026
H	-0.388234	-4.599088	-1.247042
H	-0.664958	-3.760920	0.280833
H	-1.042513	-2.970995	-1.254126

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	2.068628
S1	C9	1.849915
S2	C10	1.812639
S2	C12	1.785156
P3	O5	1.478284
P3	O4	1.591336
P3	N7	1.715110
O4	C15	1.434079
O6	C12	1.195914
N7	C12	1.375841
N7	C8	1.454321
C8	H18	1.087125
C8	C10	1.522057
C8	H17	1.093831
C9	H19	1.090642
C9	C11	1.523031
C9	C13	1.521070
C10	H20	1.090135
C10	H21	1.087970
C11	H22	1.093480
C11	H23	1.094805
C11	C14	1.519382
C13	H26	1.090884
C13	H24	1.091490
C13	H25	1.088525
C14	H27	1.091221
C14	H29	1.089865
C14	H28	1.090430
C15	H31	1.089168
C15	H30	1.092585
C15	C16	1.513617
C16	H32	1.090554
C16	H34	1.089626
C16	H33	1.088996

Total SCF energy

	Value	Units
Total Energy	-1772.18536304	Eh
Nuclear Repulsion	1718.31833650	Eh
Electronic Energy	-3490.50369954	Eh
One Electron Energy	-5856.16372204	Eh
Two Electron Energy	2365.66002250	Eh
Potential Energy	-3539.46845955	Eh
Kinetic Energy	1767.28309650	Eh
Virial Ratio	2.00277390
Dispersion correction	-0.018627322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26289	-6.63271	-0.36982
y	9.29756	-8.88517	0.41238
z	-9.20996	8.01965	-1.19031
μ [Debye]			3.33710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18536304	Eh
Final Single Point Energy	-1772.20399036
Nuclear Repulsion	1718.3183365	Eh
Dispersion correction	-0.018627322	Eh

Report data

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