Tebupirimfos_CONF215_gas

Title:	Tebupirimfos_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393183
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_CONF215_gas
S	1.686587	-0.879865	1.839053
P	1.810300	-0.622756	-0.054750
O	1.886296	0.872296	-0.588506
O	0.553078	-1.178864	-0.922778
O	3.003720	-1.337783	-0.822153
N	-2.466996	0.794959	-1.081390
N	-2.739674	-0.897445	0.528034
C	-4.591398	0.616222	0.129944
C	-5.552516	-0.513766	-0.262875
C	-4.938769	1.879332	-0.653055
C	-4.722611	0.892766	1.631998
C	-3.176219	0.154332	-0.162791
C	2.358641	1.979896	0.208863
C	-0.705258	-0.714906	-0.649856
C	-1.238286	0.365384	-1.325461
C	-1.515650	-1.327102	0.294518
C	3.870858	1.952038	0.298239
C	1.825491	3.235142	-0.447625
C	3.622397	-2.541054	-0.344521
C	4.902918	-2.226693	0.391773
H	-6.582284	-0.224344	-0.045676
H	-5.334533	-1.428106	0.288160
H	-5.489431	-0.736133	-1.329606
H	-4.273676	2.705996	-0.403746
H	-4.875470	1.723159	-1.729222
H	-5.958886	2.186776	-0.415744
H	-5.743343	1.199084	1.867735
H	-4.055639	1.696773	1.948171
H	-4.487965	0.007840	2.221695
H	1.933138	1.881211	1.211987
H	-0.663268	0.890292	-2.081360
H	-1.160164	-2.179809	0.863182
H	4.225062	2.818647	0.856860
H	4.224414	1.061970	0.819198
H	4.325091	1.977956	-0.692712
H	2.112041	4.107068	0.140194
H	0.737547	3.218266	-0.510300
H	2.228273	3.360622	-1.453352
H	2.937468	-3.097229	0.299339
H	3.812924	-3.144760	-1.231657
H	4.700048	-1.663914	1.302399
H	5.401689	-3.153838	0.674875
H	5.587751	-1.652929	-0.232075

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	1.915176
P2	O4	1.625834
P2	O3	1.589293
P2	O5	1.588843
O3	C13	1.444190
O4	C14	1.368632
O5	C19	1.434836
N6	C15	1.324324
N6	C12	1.325603
N7	C16	1.318093
N7	C12	1.331933
C8	C11	1.532925
C8	C10	1.526172
C8	C12	1.517158
C8	C9	1.534577
C9	H22	1.089575
C9	H23	1.091486
C9	H21	1.091496
C10	H24	1.089898
C10	H25	1.089281
C10	H26	1.091548
C11	H27	1.091465
C11	H28	1.091441
C11	H29	1.088988
C13	C17	1.515112
C13	H30	1.094097
C13	C18	1.513561
C14	C15	1.381154
C14	C16	1.386853
C15	H31	1.085153
C16	H32	1.084831
C17	H34	1.090239
C17	H33	1.090197
C17	H35	1.090405
C18	H36	1.089907
C18	H37	1.089878
C18	H38	1.090626
C19	H39	1.092252
C19	H40	1.089849
C19	C20	1.510194
C20	H42	1.090191
C20	H41	1.089549
C20	H43	1.089673

Total SCF energy

	Value	Units
Total Energy	-1584.17773263	Eh
Nuclear Repulsion	2009.86217171	Eh
Electronic Energy	-3594.03990434	Eh
One Electron Energy	-6168.37967040	Eh
Two Electron Energy	2574.33976606	Eh
Potential Energy	-3163.14410913	Eh
Kinetic Energy	1578.96637650	Eh
Virial Ratio	2.00330049
Dispersion correction	-0.021026913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58001	8.79466	1.21465
y	12.60295	-12.43703	0.16591
z	1.92843	-2.23956	-0.31114
μ [Debye]			3.21486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17773263	Eh
Final Single Point Energy	-1584.19875955
Nuclear Repulsion	2009.86217171	Eh
Dispersion correction	-0.021026913	Eh

Report data

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