Tebupirimfos_CONF365_octanol

Title:	Tebupirimfos_CONF365_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392998
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_CONF365_octanol
S	2.048083	0.035273	2.390292
P	1.990154	0.342508	0.501096
O	3.212988	1.186667	-0.035162
O	0.749159	1.262093	-0.030398
O	1.870874	-0.934898	-0.441959
N	-2.547731	0.282110	1.074051
N	-2.319971	-0.212781	-1.210484
C	-4.404278	-0.800165	-0.077671
C	-5.312855	-0.074843	0.915182
C	-4.260125	-2.268568	0.347159
C	-5.033151	-0.736718	-1.468708
C	-3.013210	-0.192033	-0.076976
C	3.441709	1.493556	-1.448913
C	-0.523717	0.760445	-0.033497
C	-1.314626	0.759929	1.101462
C	-1.082651	0.254742	-1.191686
C	3.268132	2.981615	-1.643766
C	4.829535	1.002137	-1.786992
C	1.796892	-2.300989	0.015956
C	0.372058	-2.733952	0.244162
H	-4.949315	-0.150107	1.938887
H	-6.312738	-0.511948	0.885598
H	-5.410682	0.985000	0.671529
H	-3.832574	-2.357836	1.347523
H	-5.238145	-2.754227	0.359603
H	-3.622175	-2.825862	-0.341793
H	-6.038284	-1.161216	-1.434151
H	-4.463334	-1.297619	-2.208186
H	-5.123644	0.291152	-1.825352
H	2.711051	0.960267	-2.062083
H	-0.948300	1.159180	2.041082
H	-0.520122	0.237351	-2.119842
H	3.457858	3.234857	-2.687646
H	2.254180	3.304146	-1.406682
H	3.967426	3.549882	-1.028618
H	5.044821	1.203449	-2.836814
H	4.920350	-0.072989	-1.629760
H	5.588014	1.506489	-1.186248
H	2.262777	-2.888796	-0.773707
H	2.394659	-2.419137	0.920642
H	0.365937	-3.787045	0.529422
H	-0.099991	-2.171199	1.050283
H	-0.232337	-2.631586	-0.657382

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	1.914892
P2	O5	1.592277
P2	O4	1.633460
P2	O3	1.579715
O3	C13	1.464645
O4	C14	1.368164
O5	C19	1.442693
N6	C12	1.329039
N6	C15	1.322728
N7	C12	1.328853
N7	C16	1.322835
C8	C12	1.518188
C8	C10	1.535405
C8	C11	1.527904
C8	C9	1.528843
C9	H21	1.088943
C9	H23	1.091881
C9	H22	1.091651
C10	H24	1.091557
C10	H25	1.092036
C10	H26	1.091884
C11	H28	1.089096
C11	H27	1.091643
C11	H29	1.091742
C13	H30	1.092811
C13	C17	1.510767
C13	C18	1.510580
C14	C16	1.381863
C14	C15	1.383354
C15	H31	1.084657
C16	H32	1.085456
C17	H34	1.090107
C17	H33	1.090785
C17	H35	1.091030
C18	H36	1.090413
C18	H38	1.091125
C18	H37	1.090351
C19	C20	1.506548
C19	H39	1.089098
C19	H40	1.090753
C20	H43	1.090208
C20	H42	1.090574
C20	H41	1.091062

Solvation input


CPCM Dielectric	-0.02088079Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19529207	Eh
Nuclear Repulsion	2029.04353124	Eh
Electronic Energy	-3613.23882332	Eh
One Electron Energy	-6206.73598254	Eh
Two Electron Energy	2593.49715922	Eh
Potential Energy	-3163.10314457	Eh
Kinetic Energy	1578.90785250	Eh
Virial Ratio	2.00334880
Dispersion correction	-0.022753871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97890	15.55330	0.57440
y	-8.73993	8.13711	-0.60282
z	-12.74641	10.66171	-2.08470
μ [Debye]			5.70594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19529207	Eh
Final Single Point Energy	-1584.21804594
CPCM Dielectric	-0.02088079	Eh
Nuclear Repulsion	2029.04353124	Eh
Dispersion correction	-0.022753871	Eh

Report data

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