Tebupirimfos_CONF441_water

Title:	Tebupirimfos_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392791
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_CONF441_water
S	3.451944	-0.275646	1.881306
P	1.922614	-0.067432	0.749342
O	1.814278	1.235865	-0.150042
O	0.565063	0.084296	1.628459
O	1.608430	-1.235894	-0.286720
N	-2.600693	-1.113679	0.366585
N	-2.514711	1.219821	0.105487
C	-4.533331	0.010146	-0.584862
C	-5.501529	-0.366433	0.544733
C	-4.606066	-1.048796	-1.689064
C	-4.946227	1.360067	-1.164689
C	-3.129513	0.049616	-0.013219
C	2.731205	1.480274	-1.257481
C	-0.677317	0.073888	1.037363
C	-1.385036	-1.104907	0.883274
C	-1.295090	1.236383	0.626577
C	1.887244	1.742536	-2.483182
C	3.624938	2.639366	-0.881852
C	2.197631	-2.553082	-0.222180
C	3.399815	-2.641110	-1.126935
H	-5.282525	-1.353181	0.953021
H	-6.525744	-0.383552	0.167529
H	-5.461222	0.355421	1.362740
H	-3.897757	-0.837564	-2.492493
H	-4.397238	-2.047949	-1.309194
H	-5.606494	-1.061100	-2.124665
H	-4.282394	1.681411	-1.968232
H	-4.964097	2.146205	-0.410428
H	-5.951925	1.280490	-1.580716
H	3.344961	0.589522	-1.424127
H	-0.963046	-2.054815	1.194927
H	-0.807748	2.199830	0.727623
H	1.249687	2.616864	-2.342408
H	2.532564	1.932012	-3.340494
H	1.256883	0.885487	-2.721553
H	4.309913	2.853409	-1.702071
H	4.221871	2.409187	0.000818
H	3.042034	3.540290	-0.685121
H	2.460129	-2.797289	0.808063
H	1.411912	-3.237059	-0.538738
H	3.793654	-3.657532	-1.099904
H	3.140274	-2.410164	-2.160015
H	4.193164	-1.966467	-0.804571

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	1.914039
P2	O4	1.624442
P2	O5	1.592934
P2	O3	1.587202
O3	C13	1.458394
O4	C14	1.375867
O5	C19	1.444406
N6	C15	1.320934
N6	C12	1.333100
N7	C16	1.326380
N7	C12	1.327197
C8	C11	1.526096
C8	C12	1.516258
C8	C10	1.531637
C8	C9	1.534667
C9	H21	1.090107
C9	H22	1.091601
C9	H23	1.091711
C10	H24	1.091705
C10	H25	1.089136
C10	H26	1.091218
C11	H27	1.090696
C11	H28	1.089606
C11	H29	1.091256
C13	H30	1.094489
C13	C18	1.511076
C13	C17	1.511090
C14	C16	1.379052
C14	C15	1.383534
C15	H31	1.085140
C16	H32	1.084409
C17	H34	1.089643
C17	H33	1.091213
C17	H35	1.090279
C18	H37	1.090146
C18	H38	1.090937
C18	H36	1.089846
C19	H39	1.090845
C19	C20	1.507175
C19	H40	1.088755
C20	H43	1.090167
C20	H41	1.090391
C20	H42	1.089932

Solvation input


CPCM Dielectric	-0.02425236Eh
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	-1584.18562362	Eh
Nuclear Repulsion	2010.75355552	Eh
Electronic Energy	-3594.93917914	Eh
One Electron Energy	-6170.25244860	Eh
Two Electron Energy	2575.31326946	Eh
Potential Energy	-3163.09304446	Eh
Kinetic Energy	1578.90742084	Eh
Virial Ratio	2.00334295
Dispersion correction	-0.021421518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.29474	14.66179	0.36705
y	0.50680	-1.11565	-0.60885
z	-21.61286	19.75856	-1.85430
μ [Debye]			5.04780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18562362	Eh
Final Single Point Energy	-1584.20704514
CPCM Dielectric	-0.02425236	Eh
Nuclear Repulsion	2010.75355552	Eh
Dispersion correction	-0.021421518	Eh

Report data

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