Tebupirimfos_CONF145_water

Title:	Tebupirimfos_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392895
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_CONF145_water
S	3.595706	-0.942201	1.278563
P	2.091174	-0.125065	0.423994
O	2.084213	1.453906	0.281541
O	0.731387	-0.337744	1.282397
O	1.748876	-0.608854	-1.055153
N	-2.251695	0.646744	-0.559712
N	-2.774588	-1.025058	0.998865
C	-4.558648	-0.093492	-0.409294
C	-5.044648	1.356536	-0.307074
C	-5.464328	-0.977756	0.442006
C	-4.636340	-0.557956	-1.868634
C	-3.113657	-0.166901	0.044435
C	3.197334	2.175061	-0.326586
C	-0.550275	-0.246757	0.805134
C	-0.983851	0.620094	-0.185512
C	-1.504229	-1.070601	1.369916
C	2.645245	2.963140	-1.491402
C	3.824496	3.036814	0.744052
C	1.954640	-1.966842	-1.503412
C	0.946106	-2.928750	-0.925636
H	-6.089105	1.420878	-0.617175
H	-4.468286	2.026575	-0.943790
H	-4.980641	1.726017	0.718345
H	-5.448925	-0.688207	1.493352
H	-6.493059	-0.884209	0.090053
H	-5.190749	-2.030993	0.380358
H	-4.031461	0.067108	-2.525601
H	-5.668322	-0.509972	-2.220677
H	-4.296920	-1.589966	-1.976460
H	3.935541	1.454551	-0.690142
H	-0.318037	1.312212	-0.686879
H	-1.232917	-1.776732	2.147510
H	3.451679	3.517822	-1.970949
H	2.199562	2.307499	-2.239784
H	1.892735	3.681311	-1.162255
H	4.659424	3.596247	0.322228
H	4.209327	2.430066	1.563836
H	3.106931	3.753503	1.146254
H	1.866352	-1.914633	-2.586699
H	2.974545	-2.270902	-1.261348
H	1.104614	-3.909513	-1.374919
H	1.054773	-3.043213	0.153698
H	-0.076487	-2.622351	-1.146019

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	1.913535
P2	O3	1.585399
P2	O4	1.622069
P2	O5	1.593454
O3	C13	1.459082
O4	C14	1.370663
O5	C19	1.444786
N6	C12	1.330410
N6	C15	1.322182
N7	C16	1.324222
N7	C12	1.327531
C8	C12	1.516330
C8	C9	1.532719
C8	C10	1.525415
C8	C11	1.533439
C9	H23	1.091832
C9	H22	1.089290
C9	H21	1.091418
C10	H24	1.090598
C10	H26	1.089933
C10	H25	1.091288
C11	H29	1.091731
C11	H28	1.091432
C11	H27	1.090041
C13	C18	1.510701
C13	C17	1.510850
C13	H30	1.093735
C14	C15	1.385929
C14	C16	1.381205
C15	H31	1.083376
C16	H32	1.084843
C17	H33	1.089942
C17	H35	1.091045
C17	H34	1.090217
C18	H37	1.090084
C18	H38	1.091013
C18	H36	1.089957
C19	C20	1.508719
C19	H39	1.088132
C19	H40	1.091446
C20	H43	1.090021
C20	H42	1.090813
C20	H41	1.090356

Solvation input


CPCM Dielectric	-0.02265810Eh
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	-1584.18516724	Eh
Nuclear Repulsion	2013.76765210	Eh
Electronic Energy	-3597.95281935	Eh
One Electron Energy	-6176.16786604	Eh
Two Electron Energy	2578.21504669	Eh
Potential Energy	-3163.09668682	Eh
Kinetic Energy	1578.91151958	Eh
Virial Ratio	2.00334005
Dispersion correction	-0.021833543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.00024	19.26995	0.26971
y	5.78605	-5.46038	0.32567
z	-13.71583	12.08417	-1.63167
μ [Debye]			4.28437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18516724	Eh
Final Single Point Energy	-1584.20700079
CPCM Dielectric	-0.0226581	Eh
Nuclear Repulsion	2013.7676521	Eh
Dispersion correction	-0.021833543	Eh

Report data

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