Tebupirimfos_CONF363_gas

Title:	Tebupirimfos_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393150
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_CONF363_gas
S	1.939780	0.258579	2.360884
P	1.998394	-0.373444	0.565837
O	1.903214	0.723081	-0.596655
O	0.797693	-1.366684	0.082199
O	3.260411	-1.278479	0.241751
N	-2.570760	-0.478428	1.048199
N	-2.271481	-0.006200	-1.235002
C	-4.441948	0.437192	-0.247596
C	-5.150430	-0.393805	-1.324422
C	-4.422728	1.909029	-0.678641
C	-5.190859	0.303007	1.074725
C	-3.009246	-0.048549	-0.126301
C	2.284177	2.103302	-0.410029
C	-0.486987	-0.897091	0.025077
C	-1.316971	-0.897135	1.130364
C	-1.023678	-0.423935	-1.161606
C	3.793900	2.231876	-0.370123
C	1.653239	2.876981	-1.547764
C	3.471858	-1.942711	-1.013699
C	3.285446	-3.433125	-0.856130
H	-4.649876	-0.307105	-2.287789
H	-6.180024	-0.051848	-1.444232
H	-5.183719	-1.450390	-1.052833
H	-3.931068	2.535560	0.067795
H	-3.903049	2.038606	-1.627384
H	-5.443170	2.277541	-0.798210
H	-5.232558	-0.731296	1.414786
H	-6.215823	0.657374	0.950744
H	-4.726406	0.887788	1.867740
H	1.866201	2.441159	0.542762
H	-0.963201	-1.245147	2.094903
H	-0.427128	-0.391233	-2.067772
H	4.246630	1.850633	-1.286456
H	4.074051	3.280468	-0.268051
H	4.219332	1.697463	0.479464
H	1.861642	3.940262	-1.430666
H	0.571130	2.747776	-1.562564
H	2.052492	2.562142	-2.512756
H	2.811415	-1.546694	-1.788086
H	4.494892	-1.707067	-1.308098
H	3.941673	-3.832365	-0.084011
H	2.257479	-3.680852	-0.597674
H	3.527973	-3.933168	-1.794097

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	1.903965
P2	O5	1.586445
P2	O4	1.631599
P2	O3	1.600879
O3	C13	1.443943
O4	C14	1.369008
O5	C19	1.435990
N6	C15	1.324407
N6	C12	1.325336
N7	C12	1.332407
N7	C16	1.317916
C8	C12	1.517660
C8	C10	1.533777
C8	C11	1.525584
C8	C9	1.533642
C9	H22	1.091491
C9	H21	1.089104
C9	H23	1.091440
C10	H25	1.089481
C10	H26	1.091513
C10	H24	1.091530
C11	H29	1.089293
C11	H28	1.091558
C11	H27	1.089570
C13	H30	1.093920
C13	C17	1.515713
C13	C18	1.513639
C14	C15	1.382220
C14	C16	1.385688
C15	H31	1.084712
C16	H32	1.085393
C17	H34	1.090160
C17	H35	1.090132
C17	H33	1.090861
C18	H37	1.089896
C18	H36	1.089821
C18	H38	1.090750
C19	H40	1.090320
C19	H39	1.092103
C19	C20	1.510269
C20	H42	1.088524
C20	H43	1.090250
C20	H41	1.089125

Total SCF energy

	Value	Units
Total Energy	-1584.17619586	Eh
Nuclear Repulsion	2017.62146593	Eh
Electronic Energy	-3601.79766179	Eh
One Electron Energy	-6183.74828666	Eh
Two Electron Energy	2581.95062487	Eh
Potential Energy	-3163.13271070	Eh
Kinetic Energy	1578.95651483	Eh
Virial Ratio	2.00330578
Dispersion correction	-0.021365352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.93664	13.77444	0.83780
y	8.53972	-8.46777	0.07195
z	-14.53288	13.09827	-1.43461
μ [Debye]			4.22673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17619586	Eh
Final Single Point Energy	-1584.19756122
Nuclear Repulsion	2017.62146593	Eh
Dispersion correction	-0.021365352	Eh

Report data

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