Tebupirimfos_CONF368_gas

Title:	Tebupirimfos_CONF368_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393147
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF368_gas
S	1.688533	0.522339	1.955741
P	1.860802	0.354592	0.054777
O	3.076152	1.082114	-0.655198
O	0.630119	0.984616	-0.807412
O	1.964889	-1.114132	-0.545669
N	-2.479768	-0.812350	-1.155481
N	-2.703150	0.780725	0.559536
C	-4.631805	-0.575632	-0.003784
C	-5.498551	0.638630	-0.364556
C	-4.845609	-0.927648	1.472505
C	-5.026995	-1.764822	-0.874760
C	-3.179544	-0.191554	-0.216248
C	3.485906	2.417723	-0.277433
C	-0.651789	0.566610	-0.582217
C	-1.222663	-0.438232	-1.338518
C	-1.451673	1.155733	0.385754
C	4.779975	2.315198	0.501126
C	3.606855	3.227380	-1.550315
C	2.145020	-2.288636	0.260775
C	0.817386	-2.913311	0.616797
H	-6.553650	0.406397	-0.209780
H	-5.371891	0.920680	-1.411356
H	-5.247576	1.501015	0.252376
H	-5.893971	-1.173481	1.649883
H	-4.249731	-1.793875	1.765239
H	-4.576304	-0.096972	2.122916
H	-4.911705	-1.549589	-1.936241
H	-6.072847	-2.018731	-0.693380
H	-4.425269	-2.646220	-0.653457
H	2.720104	2.862917	0.365774
H	-0.654816	-0.943701	-2.113211
H	-1.065479	1.945751	1.020961
H	5.560796	1.844061	-0.096843
H	5.125055	3.309158	0.785944
H	4.639054	1.734980	1.412405
H	4.364943	2.808559	-2.212464
H	3.895600	4.250938	-1.312655
H	2.660244	3.259947	-2.087962
H	2.750709	-2.962421	-0.344237
H	2.708737	-2.043664	1.162729
H	0.227043	-2.249175	1.247035
H	0.237841	-3.159075	-0.272155
H	0.986342	-3.836556	1.171881

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	P2	1.916111
P2	O3	1.584433
P2	O5	1.590132
P2	O4	1.629380
O3	C13	1.447224
O4	C14	1.367015
O5	C19	1.436057
N6	C15	1.324304
N6	C12	1.325607
N7	C16	1.317963
N7	C12	1.331960
C8	C10	1.532663
C8	C11	1.526089
C8	C12	1.517142
C8	C9	1.534874
C9	H23	1.089634
C9	H22	1.091506
C9	H21	1.091385
C10	H24	1.091311
C10	H25	1.091381
C10	H26	1.088844
C11	H29	1.089914
C11	H27	1.089201
C11	H28	1.091410
C13	C18	1.513407
C13	C17	1.513697
C13	H30	1.094699
C14	C15	1.381157
C14	C16	1.387029
C15	H31	1.085402
C16	H32	1.084787
C17	H33	1.090513
C17	H34	1.090027
C17	H35	1.089468
C18	H37	1.089737
C18	H36	1.090206
C18	H38	1.089127
C19	H40	1.091471
C19	C20	1.509829
C19	H39	1.089442
C20	H41	1.089395
C20	H43	1.090434
C20	H42	1.089269

Total SCF energy

	Value	Units
Total Energy	-1584.17766501	Eh
Nuclear Repulsion	2012.50230829	Eh
Electronic Energy	-3596.67997330	Eh
One Electron Energy	-6173.62465063	Eh
Two Electron Energy	2576.94467733	Eh
Potential Energy	-3163.14825896	Eh
Kinetic Energy	1578.97059395	Eh
Virial Ratio	2.00329776
Dispersion correction	-0.021268326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.45780	13.34186	0.88407
y	-3.71522	3.71411	-0.00111
z	-0.49200	0.12366	-0.36834
μ [Debye]			2.43436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17766501	Eh
Final Single Point Energy	-1584.19893334
Nuclear Repulsion	2012.50230829	Eh
Dispersion correction	-0.021268326	Eh

Report data

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