Tebupirimfos_CONF446_water

Title:	Tebupirimfos_CONF446_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392788
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_CONF446_water
S	1.612256	-0.325732	2.042792
P	2.164028	-0.336936	0.205256
O	2.895503	0.949669	-0.362858
O	0.942201	-0.597838	-0.850140
O	3.229124	-1.408681	-0.274229
N	-2.339050	0.887001	-0.844247
N	-2.405716	-1.093570	0.417743
C	-4.465913	0.197731	0.106750
C	-4.718393	1.625354	0.599608
C	-5.042571	-0.784398	1.122769
C	-5.167995	-0.007967	-1.241755
C	-2.980186	-0.017510	-0.105370
C	2.300993	2.276833	-0.234038
C	-0.379274	-0.394033	-0.563081
C	-1.049588	0.704828	-1.068217
C	-1.113751	-1.285680	0.191579
C	3.143819	3.074749	0.732454
C	2.240570	2.880817	-1.617437
C	3.285347	-2.749246	0.262351
C	2.284514	-3.667676	-0.391839
H	-5.788109	1.779218	0.751555
H	-4.375205	2.372103	-0.114859
H	-4.218616	1.813509	1.551900
H	-4.571991	-0.683848	2.101578
H	-6.108201	-0.585865	1.249297
H	-4.937696	-1.821000	0.804216
H	-4.819190	0.701596	-1.992282
H	-6.244629	0.130789	-1.127558
H	-5.001445	-1.016050	-1.626500
H	1.286248	2.183537	0.165596
H	-0.531725	1.442022	-1.673773
H	-0.659263	-2.176350	0.610897
H	3.166720	2.608516	1.717324
H	4.167518	3.180024	0.370501
H	2.722334	4.073478	0.845680
H	1.784719	3.869203	-1.563175
H	1.639558	2.272560	-2.293555
H	3.238176	2.994277	-2.044177
H	4.303667	-3.080756	0.069618
H	3.142539	-2.713410	1.343876
H	1.256220	-3.399177	-0.149675
H	2.399210	-3.678309	-1.475518
H	2.452750	-4.681676	-0.028320

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	1.918624
P2	O4	1.635479
P2	O3	1.585295
P2	O5	1.585236
O3	C13	1.459932
O4	C14	1.367566
O5	C19	1.445058
N6	C15	1.321386
N6	C12	1.332342
N7	C16	1.325606
N7	C12	1.327241
C8	C11	1.534176
C8	C9	1.531262
C8	C12	1.516149
C8	C10	1.526239
C9	H22	1.088979
C9	H21	1.091354
C9	H23	1.091806
C10	H26	1.089504
C10	H25	1.091326
C10	H24	1.090698
C11	H27	1.090154
C11	H28	1.091529
C11	H29	1.091787
C13	H30	1.094586
C13	C18	1.510709
C13	C17	1.510342
C14	C16	1.379856
C14	C15	1.382743
C15	H31	1.085511
C16	H32	1.084288
C17	H33	1.089893
C17	H35	1.089922
C17	H34	1.090895
C18	H38	1.090962
C18	H36	1.089794
C18	H37	1.090104
C19	H39	1.088127
C19	H40	1.091501
C19	C20	1.507695
C20	H42	1.089784
C20	H41	1.090011
C20	H43	1.090250

Solvation input


CPCM Dielectric	-0.02597345Eh
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	-1584.18516060	Eh
Nuclear Repulsion	2016.90242389	Eh
Electronic Energy	-3601.08758449	Eh
One Electron Energy	-6182.56086189	Eh
Two Electron Energy	2581.47327740	Eh
Potential Energy	-3163.10589490	Eh
Kinetic Energy	1578.92073430	Eh
Virial Ratio	2.00333419
Dispersion correction	-0.021679645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.24066	17.75500	0.51434
y	6.36463	-6.30336	0.06126
z	-3.46848	2.59042	-0.87805
μ [Debye]			2.59123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1851606	Eh
Final Single Point Energy	-1584.20684024
CPCM Dielectric	-0.02597345	Eh
Nuclear Repulsion	2016.90242389	Eh
Dispersion correction	-0.021679645	Eh

Report data

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