Tebupirimfos_CONF212_water

Title:	Tebupirimfos_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392869
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_CONF212_water
S	1.562654	-0.129276	1.903090
P	1.815807	-0.416554	0.022600
O	1.951294	0.861138	-0.905298
O	0.595398	-1.192831	-0.729071
O	3.033839	-1.319869	-0.440393
N	-2.713571	-0.886217	0.678379
N	-2.547322	0.533081	-1.188444
C	-4.639971	0.464307	0.090517
C	-5.557120	-0.763245	0.105265
C	-5.130661	1.439647	-0.975043
C	-4.687765	1.152977	1.460205
C	-3.215788	0.014923	-0.166594
C	2.571969	2.107777	-0.483946
C	-0.696817	-0.772115	-0.534020
C	-1.465547	-1.277603	0.499661
C	-1.290903	0.146549	-1.372167
C	4.076074	1.953440	-0.431863
C	2.118261	3.155731	-1.473527
C	3.465631	-2.481382	0.306219
C	4.635271	-2.139811	1.193190
H	-5.520090	-1.299123	-0.845210
H	-6.590351	-0.453624	0.271514
H	-5.288010	-1.461486	0.896969
H	-4.526342	2.345824	-1.014693
H	-5.132704	0.994160	-1.970339
H	-6.155372	1.736984	-0.746307
H	-4.395066	0.476053	2.262617
H	-5.701725	1.498629	1.668989
H	-4.027227	2.021692	1.493310
H	2.188982	2.351128	0.510492
H	-1.064774	-2.018340	1.182765
H	-0.753322	0.572046	-2.212524
H	4.389946	1.231166	0.323171
H	4.476752	1.645089	-1.398311
H	4.526835	2.910892	-0.170732
H	1.031022	3.231208	-1.503247
H	2.481311	2.938659	-2.479129
H	2.511349	4.127611	-1.177178
H	2.637027	-2.892654	0.885728
H	3.741377	-3.219514	-0.445109
H	4.352896	-1.431926	1.971711
H	4.991907	-3.048850	1.678173
H	5.461513	-1.720685	0.618731

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	1.919077
P2	O4	1.630035
P2	O3	1.584881
P2	O5	1.585542
O3	C13	1.454951
O4	C14	1.372904
O5	C19	1.446716
N6	C15	1.320109
N6	C12	1.333512
N7	C12	1.326466
N7	C16	1.327309
C8	C11	1.533817
C8	C10	1.525609
C8	C12	1.515371
C8	C9	1.532405
C9	H22	1.091362
C9	H21	1.091760
C9	H23	1.089383
C10	H26	1.091220
C10	H24	1.089922
C10	H25	1.090448
C11	H27	1.089846
C11	H28	1.091412
C11	H29	1.091821
C13	H30	1.093072
C13	C17	1.512899
C13	C18	1.511069
C14	C16	1.378177
C14	C15	1.383821
C15	H31	1.084408
C16	H32	1.084546
C17	H33	1.090996
C17	H35	1.089995
C17	H34	1.090708
C18	H37	1.090945
C18	H36	1.090261
C18	H38	1.089446
C19	H39	1.091586
C19	H40	1.088746
C19	C20	1.507132
C20	H42	1.090298
C20	H41	1.089464
C20	H43	1.090113

Solvation input


CPCM Dielectric	-0.02159784Eh
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	-1584.18612431	Eh
Nuclear Repulsion	2004.12023971	Eh
Electronic Energy	-3588.30636402	Eh
One Electron Energy	-6157.56102323	Eh
Two Electron Energy	2569.25465921	Eh
Potential Energy	-3163.11908585	Eh
Kinetic Energy	1578.93296155	Eh
Virial Ratio	2.00332703
Dispersion correction	-0.020845891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.42882	8.97426	1.54544
y	10.34704	-10.33637	0.01067
z	-0.28011	-0.20979	-0.48990
μ [Debye]			4.12093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18612431	Eh
Final Single Point Energy	-1584.2069702
CPCM Dielectric	-0.02159784	Eh
Nuclear Repulsion	2004.12023971	Eh
Dispersion correction	-0.020845891	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License