Tebupirimfos_CONF384_water

Title:	Tebupirimfos_CONF384_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392815
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_CONF384_water
S	1.814370	0.315262	2.450444
P	1.940413	-0.434059	0.692025
O	1.885737	0.595283	-0.518655
O	0.745878	-1.447602	0.243735
O	3.204940	-1.370462	0.519626
N	-2.253962	-0.032969	-1.187798
N	-2.652633	-0.535861	1.072724
C	-4.447747	0.460095	-0.272470
C	-5.211895	0.461789	1.048447
C	-5.187714	-0.432683	-1.276067
C	-4.387825	1.892553	-0.814923
C	-3.034661	-0.064723	-0.107455
C	2.288562	1.987827	-0.444844
C	-0.536217	-0.969471	0.127129
C	-1.015360	-0.477759	-1.074846
C	-1.410062	-0.985331	1.193693
C	3.795092	2.092760	-0.526187
C	1.580313	2.689017	-1.580941
C	3.428817	-2.330488	-0.543224
C	3.657211	-1.697735	-1.892928
H	-5.321919	-0.539753	1.463991
H	-6.214351	0.860323	0.883244
H	-4.730310	1.086548	1.801162
H	-5.236094	-1.467071	-0.930191
H	-6.212076	-0.078117	-1.404851
H	-4.708985	-0.425472	-2.255224
H	-5.398207	2.289202	-0.928393
H	-3.902436	1.937941	-1.789000
H	-3.846139	2.553439	-0.135326
H	1.939059	2.387365	0.510464
H	-0.389820	-0.455126	-1.960492
H	-1.109527	-1.375268	2.159676
H	4.088534	3.142244	-0.500094
H	4.282566	1.596429	0.314082
H	4.172551	1.659697	-1.453641
H	1.799566	3.755652	-1.542765
H	0.498641	2.567424	-1.510590
H	1.910771	2.311887	-2.549947
H	4.315416	-2.873490	-0.222364
H	2.600061	-3.038094	-0.571961
H	2.754390	-1.250883	-2.305875
H	4.441246	-0.941558	-1.854097
H	3.982101	-2.477399	-2.582567

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	1.915569
P2	O5	1.582909
P2	O4	1.629462
P2	O3	1.590057
O3	C13	1.451515
O4	C14	1.373308
O5	C19	1.449628
N6	C12	1.333282
N6	C15	1.320883
N7	C16	1.326891
N7	C12	1.326928
C8	C11	1.532900
C8	C12	1.516402
C8	C9	1.526023
C8	C10	1.533561
C9	H23	1.090334
C9	H22	1.091348
C9	H21	1.089894
C10	H25	1.091613
C10	H26	1.089946
C10	H24	1.091755
C11	H29	1.091809
C11	H28	1.089261
C11	H27	1.091365
C13	H30	1.092884
C13	C17	1.512369
C13	C18	1.511291
C14	C16	1.378918
C14	C15	1.384234
C15	H31	1.084519
C16	H32	1.084203
C17	H35	1.090958
C17	H33	1.090048
C17	H34	1.090884
C18	H37	1.090756
C18	H38	1.091056
C18	H36	1.089605
C19	H39	1.088053
C19	C20	1.508059
C19	H40	1.090123
C20	H42	1.089964
C20	H43	1.090427
C20	H41	1.088709

Solvation input


CPCM Dielectric	-0.02387334Eh
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	-1584.18499189	Eh
Nuclear Repulsion	2025.63084092	Eh
Electronic Energy	-3609.81583281	Eh
One Electron Energy	-6200.14230351	Eh
Two Electron Energy	2590.32647070	Eh
Potential Energy	-3163.09612672	Eh
Kinetic Energy	1578.91113483	Eh
Virial Ratio	2.00334019
Dispersion correction	-0.022139182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.80953	12.88931	1.07978
y	11.13560	-11.23051	-0.09491
z	-17.67695	15.45234	-2.22461
μ [Debye]			6.29003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18499189	Eh
Final Single Point Energy	-1584.20713107
CPCM Dielectric	-0.02387334	Eh
Nuclear Repulsion	2025.63084092	Eh
Dispersion correction	-0.022139182	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License