Tebupirimfos_CONF128_water

Title:	Tebupirimfos_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392902
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_CONF128_water
S	1.903392	0.143742	1.762019
P	1.998465	0.138438	-0.157021
O	3.192924	0.855553	-0.901873
O	0.738517	0.870479	-0.899758
O	2.015305	-1.283712	-0.866357
N	-2.425194	-0.858744	-1.107987
N	-2.484732	0.627518	0.712064
C	-4.450823	-0.724744	0.266507
C	-4.970142	-1.785747	-0.698925
C	-5.364346	0.504045	0.194487
C	-4.469154	-1.292863	1.690372
C	-3.035344	-0.301108	-0.070625
C	3.843656	2.112333	-0.548181
C	-0.538709	0.464698	-0.608068
C	-1.181785	-0.482112	-1.376434
C	-1.247680	1.008431	0.449367
C	2.854117	3.208214	-0.215841
C	4.868413	1.880572	0.540935
C	2.085031	-2.542904	-0.162529
C	0.710792	-3.067435	0.166090
H	-5.986938	-2.063210	-0.415712
H	-4.364968	-2.692317	-0.679539
H	-5.002619	-1.425942	-1.727512
H	-5.065950	1.273783	0.905576
H	-5.359183	0.945397	-0.804060
H	-6.392092	0.217748	0.424883
H	-5.477485	-1.622371	1.946920
H	-4.164471	-0.550019	2.427074
H	-3.804697	-2.154118	1.784034
H	4.360233	2.374883	-1.471226
H	-0.693626	-0.937305	-2.231131
H	-0.809162	1.772724	1.081195
H	2.310142	3.008731	0.708492
H	3.404667	4.138508	-0.075156
H	2.138458	3.369740	-1.021272
H	4.401829	1.656956	1.499511
H	5.467961	2.783210	0.660118
H	5.544768	1.065827	0.282491
H	2.610592	-3.214595	-0.839048
H	2.690750	-2.431458	0.737560
H	0.106387	-3.202763	-0.730818
H	0.811155	-4.039500	0.650221
H	0.179521	-2.405984	0.850965

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	1.921401
P2	O4	1.635546
P2	O5	1.589324
P2	O3	1.579807
O3	C13	1.458782
O4	C14	1.371513
O5	C19	1.444230
N6	C12	1.326409
N6	C15	1.326643
N7	C16	1.320758
N7	C12	1.333462
C8	C11	1.533130
C8	C9	1.525608
C8	C12	1.515489
C8	C10	1.532851
C9	H21	1.091361
C9	H22	1.090175
C9	H23	1.090186
C10	H26	1.091472
C10	H25	1.091748
C10	H24	1.089580
C11	H28	1.089669
C11	H27	1.091386
C11	H29	1.091804
C13	H30	1.089861
C13	C17	1.513470
C13	C18	1.513279
C14	C15	1.378544
C14	C16	1.384361
C15	H31	1.084438
C16	H32	1.084273
C17	H34	1.090112
C17	H35	1.089485
C17	H33	1.090914
C18	H38	1.089981
C18	H37	1.090146
C18	H36	1.089299
C19	C20	1.507201
C19	H39	1.088605
C19	H40	1.090631
C20	H41	1.089983
C20	H43	1.090330
C20	H42	1.090581

Solvation input


CPCM Dielectric	-0.02106197Eh
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	-1584.18160081	Eh
Nuclear Repulsion	2032.97176532	Eh
Electronic Energy	-3617.15336613	Eh
One Electron Energy	-6215.25037993	Eh
Two Electron Energy	2598.09701380	Eh
Potential Energy	-3163.11049443	Eh
Kinetic Energy	1578.92889361	Eh
Virial Ratio	2.00332675
Dispersion correction	-0.022269047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.40460	15.52415	1.11954
y	-3.76075	3.82752	0.06678
z	3.57668	-4.14594	-0.56926
μ [Debye]			3.19691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18160081	Eh
Final Single Point Energy	-1584.20386986
CPCM Dielectric	-0.02106197	Eh
Nuclear Repulsion	2032.97176532	Eh
Dispersion correction	-0.022269047	Eh

Report data

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