Tebupirimfos_CONF57_water

Title:	Tebupirimfos_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392766
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_CONF57_water
S	1.757249	0.039675	1.870475
P	1.928795	-0.035445	-0.038037
O	3.103283	0.794702	-0.704866
O	0.651089	0.516192	-0.878406
O	2.085843	-1.461373	-0.721126
N	-2.881120	1.040010	-0.584687
N	-2.407301	-1.108777	0.226871
C	-4.733786	-0.339014	0.178317
C	-5.267351	0.784324	1.073132
C	-5.014176	-1.680725	0.848635
C	-5.452297	-0.300361	-1.175739
C	-3.251319	-0.129404	-0.062332
C	3.687467	1.989894	-0.109275
C	-0.652837	0.256390	-0.561592
C	-1.598006	1.233894	-0.825289
C	-1.117059	-0.928074	-0.023462
C	5.018701	2.192871	-0.793386
C	2.752299	3.167230	-0.269830
C	3.015122	-2.442141	-0.201357
C	2.271583	-3.540565	0.511530
H	-5.132859	1.766234	0.620980
H	-4.770290	0.788574	2.045069
H	-6.335361	0.643230	1.248052
H	-4.682181	-2.522722	0.241493
H	-4.534931	-1.760666	1.824712
H	-6.089495	-1.788722	1.000694
H	-5.317606	0.656729	-1.679603
H	-6.523708	-0.454141	-1.034746
H	-5.089602	-1.086214	-1.841243
H	3.848888	1.787180	0.952341
H	-1.300184	2.188906	-1.245347
H	-0.460572	-1.758550	0.207868
H	4.895700	2.396063	-1.858074
H	5.526017	3.046727	-0.345117
H	5.665111	1.323315	-0.674608
H	2.524746	3.354207	-1.319938
H	3.226730	4.060368	0.136764
H	1.816212	3.023099	0.271121
H	3.555407	-2.823783	-1.065618
H	3.742725	-1.969219	0.460148
H	1.552309	-4.027169	-0.145328
H	2.983733	-4.295642	0.843873
H	1.747779	-3.163520	1.388447

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	1.917678
P2	O4	1.625748
P2	O3	1.585316
P2	O5	1.588882
O3	C13	1.457561
O4	C14	1.366781
O5	C19	1.447627
N6	C12	1.333203
N6	C15	1.319796
N7	C16	1.326667
N7	C12	1.324831
C8	C11	1.533369
C8	C10	1.525822
C8	C12	1.516429
C8	C9	1.532082
C9	H21	1.089347
C9	H23	1.091398
C9	H22	1.091673
C10	H24	1.089863
C10	H26	1.091374
C10	H25	1.090318
C11	H27	1.089973
C11	H28	1.091535
C11	H29	1.091791
C13	C18	1.512097
C13	H30	1.092785
C13	C17	1.510428
C14	C15	1.385061
C14	C16	1.381319
C15	H31	1.084986
C16	H32	1.083595
C17	H34	1.089672
C17	H35	1.089992
C17	H33	1.090861
C18	H37	1.090000
C18	H38	1.090716
C18	H36	1.090627
C19	H40	1.091169
C19	H39	1.088350
C19	C20	1.505853
C20	H42	1.089840
C20	H43	1.088814
C20	H41	1.088853

Solvation input


CPCM Dielectric	-0.02215257Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18541039	Eh
Nuclear Repulsion	1992.00376295	Eh
Electronic Energy	-3576.18917334	Eh
One Electron Energy	-6133.22061469	Eh
Two Electron Energy	2557.03144135	Eh
Potential Energy	-3163.11326813	Eh
Kinetic Energy	1578.92785773	Eh
Virial Ratio	2.00332982
Dispersion correction	-0.020588534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.43303	12.21827	1.78524
y	-0.50793	0.58616	0.07823
z	-0.02613	-0.57274	-0.59887
μ [Debye]			4.79036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18541039	Eh
Final Single Point Energy	-1584.20599893
CPCM Dielectric	-0.02215257	Eh
Nuclear Repulsion	1992.00376295	Eh
Dispersion correction	-0.020588534	Eh

Report data

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