Tebupirimfos_CONF93_gas

Title:	Tebupirimfos_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393105
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_CONF93_gas
S	1.667418	0.378170	1.920896
P	1.779866	-0.019472	0.052837
O	3.063372	0.493777	-0.730885
O	0.605163	0.594946	-0.885383
O	1.690690	-1.553074	-0.368926
N	-2.706115	0.946273	0.512457
N	-2.670734	-0.915742	-0.922503
C	-4.749823	-0.369688	0.202706
C	-5.352167	0.687279	1.124225
C	-4.848763	-1.747283	0.870800
C	-5.517780	-0.391471	-1.123638
C	-3.287157	-0.085569	-0.083042
C	3.791704	1.682280	-0.350398
C	-0.709108	0.350699	-0.591345
C	-1.424700	1.164468	0.265863
C	-1.394084	-0.702980	-1.175140
C	5.145979	1.586544	-1.020036
C	3.025206	2.927716	-0.750191
C	2.240228	-2.596359	0.445726
C	3.752507	-2.595239	0.451294
H	-4.839684	0.730027	2.084251
H	-6.401142	0.451336	1.311215
H	-5.305270	1.683238	0.684654
H	-4.308324	-1.767839	1.818747
H	-5.892368	-1.988512	1.080335
H	-4.441396	-2.528866	0.230391
H	-5.122151	-1.147458	-1.800455
H	-5.465760	0.575473	-1.627252
H	-6.570911	-0.613740	-0.942848
H	3.917431	1.667308	0.736690
H	-0.953306	2.008047	0.758552
H	-0.894522	-1.378167	-1.862426
H	5.052885	1.597057	-2.106420
H	5.761398	2.436692	-0.726806
H	5.669741	0.677028	-0.727568
H	2.083655	3.012281	-0.208563
H	2.812350	2.933816	-1.819302
H	3.615815	3.813603	-0.516351
H	1.847938	-2.505968	1.461254
H	1.853645	-3.518019	0.012918
H	4.152310	-1.723946	0.969660
H	4.112043	-3.481286	0.974709
H	4.154912	-2.613833	-0.560901

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	1.913219
P2	O4	1.624098
P2	O3	1.589035
P2	O5	1.593038
O3	C13	1.444914
O4	C14	1.368731
O5	C19	1.433211
N6	C15	1.323043
N6	C12	1.325491
N7	C16	1.318684
N7	C12	1.331863
C8	C12	1.517158
C8	C9	1.526170
C8	C10	1.534245
C8	C11	1.532782
C9	H23	1.089659
C9	H21	1.089090
C9	H22	1.091322
C10	H26	1.089469
C10	H25	1.091425
C10	H24	1.091375
C11	H27	1.089091
C11	H29	1.091409
C11	H28	1.091473
C13	H30	1.094437
C13	C18	1.516069
C13	C17	1.513817
C14	C15	1.381701
C14	C16	1.385730
C15	H31	1.084703
C16	H32	1.085266
C17	H34	1.089714
C17	H33	1.090416
C17	H35	1.089534
C18	H37	1.090112
C18	H38	1.090090
C18	H36	1.089509
C19	C20	1.512290
C19	H40	1.089140
C19	H39	1.092410
C20	H42	1.090096
C20	H41	1.089815
C20	H43	1.089410

Total SCF energy

	Value	Units
Total Energy	-1584.17842019	Eh
Nuclear Repulsion	2002.68065073	Eh
Electronic Energy	-3586.85907092	Eh
One Electron Energy	-6154.04103956	Eh
Two Electron Energy	2567.18196864	Eh
Potential Energy	-3163.14946508	Eh
Kinetic Energy	1578.97104489	Eh
Virial Ratio	2.00329795
Dispersion correction	-0.020827096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54608	7.85411	1.30803
y	-1.69173	1.49718	-0.19455
z	-1.12983	0.68999	-0.43983
μ [Debye]			3.54236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17842019	Eh
Final Single Point Energy	-1584.19924729
Nuclear Repulsion	2002.68065073	Eh
Dispersion correction	-0.020827096	Eh

Report data

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