Tebupirimfos_CONF80_water

Title:	Tebupirimfos_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392755
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_CONF80_water
S	3.481668	-0.237286	1.824507
P	2.051303	-0.493630	0.579083
O	1.937431	0.517543	-0.642769
O	0.615174	-0.429905	1.328577
O	1.939201	-1.907502	-0.139170
N	-2.235830	-0.398302	-0.941010
N	-2.844530	0.444358	1.160748
C	-4.560211	0.278466	-0.550630
C	-5.441170	-0.677988	0.263176
C	-4.726511	-0.032467	-2.035157
C	-5.001032	1.722864	-0.292291
C	-3.125055	0.102415	-0.097326
C	2.343921	1.913888	-0.577616
C	-0.620491	-0.255186	0.770523
C	-0.990499	-0.584762	-0.518513
C	-1.608425	0.275256	1.585894
C	2.376217	2.407243	-2.005201
C	1.394749	2.705042	0.295310
C	3.098761	-2.641286	-0.590178
C	3.777174	-1.998423	-1.774095
H	-5.143829	-1.717825	0.113553
H	-6.483305	-0.583266	-0.047553
H	-5.392444	-0.463795	1.331023
H	-4.119615	0.622355	-2.661684
H	-4.464021	-1.062831	-2.274524
H	-5.769741	0.114576	-2.319891
H	-6.031000	1.861571	-0.625511
H	-4.377419	2.433326	-0.838154
H	-4.957634	1.980164	0.765567
H	3.351153	1.943602	-0.154303
H	-0.300588	-1.011408	-1.236104
H	-1.382291	0.559149	2.608628
H	2.735365	3.435689	-2.022998
H	3.049448	1.809410	-2.620079
H	1.382604	2.389792	-2.455618
H	1.424816	2.380893	1.336428
H	0.367830	2.630329	-0.066017
H	1.682476	3.756279	0.277470
H	3.790560	-2.758731	0.245918
H	2.713733	-3.625405	-0.848864
H	4.554756	-2.671478	-2.135558
H	3.079208	-1.825576	-2.592886
H	4.257523	-1.054498	-1.515744

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	1.913828
P2	O4	1.621194
P2	O5	1.589808
P2	O3	1.590082
O3	C13	1.455767
O4	C14	1.367048
O5	C19	1.444447
N6	C12	1.324100
N6	C15	1.328202
N7	C12	1.333555
N7	C16	1.318067
C8	C12	1.515306
C8	C11	1.532106
C8	C10	1.525829
C8	C9	1.534006
C9	H22	1.091591
C9	H21	1.091815
C9	H23	1.090206
C10	H25	1.089884
C10	H26	1.091340
C10	H24	1.090711
C11	H29	1.089564
C11	H27	1.091380
C11	H28	1.091612
C13	H30	1.092974
C13	C18	1.512895
C13	C17	1.510775
C14	C15	1.380992
C14	C16	1.386439
C15	H31	1.083024
C16	H32	1.085227
C17	H33	1.089498
C17	H34	1.090284
C17	H35	1.091076
C18	H37	1.091193
C18	H38	1.090048
C18	H36	1.090827
C19	H39	1.091529
C19	C20	1.508369
C19	H40	1.087959
C20	H43	1.090172
C20	H41	1.090088
C20	H42	1.089702

Solvation input


CPCM Dielectric	-0.02204140Eh
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	-1584.18453193	Eh
Nuclear Repulsion	2016.56568876	Eh
Electronic Energy	-3600.75022069	Eh
One Electron Energy	-6181.84369831	Eh
Two Electron Energy	2581.09347762	Eh
Potential Energy	-3163.10124993	Eh
Kinetic Energy	1578.91671800	Eh
Virial Ratio	2.00333635
Dispersion correction	-0.021819667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.10343	17.65652	0.55308
y	9.22843	-8.87585	0.35257
z	-17.46154	16.01633	-1.44521
μ [Debye]			4.03405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18453193	Eh
Final Single Point Energy	-1584.20635159
CPCM Dielectric	-0.0220414	Eh
Nuclear Repulsion	2016.56568876	Eh
Dispersion correction	-0.021819667	Eh

Report data

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