Tebupirimfos_CONF405_water

Title:	Tebupirimfos_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392804
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_CONF405_water
S	1.532130	-0.112152	2.370930
P	1.776222	0.199037	0.495240
O	3.048060	1.081184	0.182240
O	0.611277	1.048431	-0.256617
O	1.798738	-1.101497	-0.429284
N	-2.490009	-0.526327	-1.225674
N	-2.801512	0.590241	0.819158
C	-4.695373	-0.575358	-0.151310
C	-4.918455	-1.420068	1.108694
C	-5.087805	-1.395645	-1.376169
C	-5.576574	0.677321	-0.087997
C	-3.240989	-0.151442	-0.197717
C	3.375940	1.792965	-1.050859
C	-0.690395	0.618720	-0.224538
C	-1.219088	-0.147518	-1.240733
C	-1.538100	0.973951	0.809509
C	4.451162	2.784627	-0.670320
C	3.827170	0.832674	-2.128590
C	2.306310	-2.372223	0.026424
C	3.808427	-2.376201	0.163831
H	-4.287099	-2.310743	1.108849
H	-5.957545	-1.750287	1.156776
H	-4.707194	-0.857029	2.017586
H	-4.504805	-2.312841	-1.461474
H	-6.138784	-1.679414	-1.298256
H	-4.967335	-0.834196	-2.303064
H	-5.425532	1.315812	-0.960551
H	-5.376226	1.270902	0.803400
H	-6.629323	0.390106	-0.065424
H	2.486230	2.332541	-1.380471
H	-0.614434	-0.453199	-2.087650
H	-1.189720	1.586285	1.633911
H	4.116209	3.455912	0.120557
H	5.358946	2.278216	-0.338582
H	4.704356	3.393349	-1.537777
H	4.150868	1.405890	-2.997391
H	3.029080	0.169138	-2.457454
H	4.671431	0.229079	-1.792052
H	1.823449	-2.631969	0.970295
H	1.979809	-3.087374	-0.726187
H	4.135976	-3.385293	0.414573
H	4.298902	-2.085794	-0.764948
H	4.149207	-1.714835	0.961174

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	1.916933
P2	O4	1.625994
P2	O3	1.579153
P2	O5	1.595820
O3	C13	1.461051
O4	C14	1.371142
O5	C19	1.442236
N6	C12	1.327104
N6	C15	1.326259
N7	C16	1.320430
N7	C12	1.333142
C8	C9	1.533268
C8	C10	1.525501
C8	C12	1.515616
C8	C11	1.532882
C9	H23	1.089830
C9	H22	1.091359
C9	H21	1.091747
C10	H26	1.090354
C10	H25	1.091399
C10	H24	1.090144
C11	H29	1.091459
C11	H27	1.091712
C11	H28	1.089526
C13	C17	1.511392
C13	H30	1.091499
C13	C18	1.512373
C14	C15	1.378147
C14	C16	1.383491
C15	H31	1.084581
C16	H32	1.084417
C17	H34	1.091134
C17	H33	1.090093
C17	H35	1.089556
C18	H36	1.090033
C18	H38	1.091037
C18	H37	1.088751
C19	C20	1.508394
C19	H40	1.088332
C19	H39	1.091565
C20	H41	1.090150
C20	H43	1.090547
C20	H42	1.089740

Solvation input


CPCM Dielectric	-0.02377827Eh
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	-1584.18463978	Eh
Nuclear Repulsion	2002.28226464	Eh
Electronic Energy	-3586.46690441	Eh
One Electron Energy	-6153.62358705	Eh
Two Electron Energy	2567.15668263	Eh
Potential Energy	-3163.10701593	Eh
Kinetic Energy	1578.92237616	Eh
Virial Ratio	2.00333282
Dispersion correction	-0.021193044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.29670	7.69784	1.40114
y	-5.46568	5.30903	-0.15665
z	-11.23149	9.19565	-2.03584
μ [Debye]			6.29442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18463978	Eh
Final Single Point Energy	-1584.20583282
CPCM Dielectric	-0.02377827	Eh
Nuclear Repulsion	2002.28226464	Eh
Dispersion correction	-0.021193044	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License