Tebupirimfos_CONF225_octanol

Title:	Tebupirimfos_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393035
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_CONF225_octanol
S	1.793842	0.077107	1.868563
P	1.921780	0.089511	-0.046212
O	3.149791	0.843299	-0.704825
O	0.697825	0.829688	-0.827116
O	1.926449	-1.313481	-0.789680
N	-2.595046	0.807340	0.645867
N	-2.490280	-0.850924	-1.013587
C	-4.556036	-0.608287	0.235648
C	-5.373385	-0.583392	-1.060213
C	-5.216520	0.305536	1.263745
C	-4.514911	-2.041686	0.781871
C	-3.131274	-0.180066	-0.058619
C	3.850561	1.950040	-0.073919
C	-0.596712	0.475744	-0.559856
C	-1.334799	1.135130	0.402813
C	-1.234140	-0.530991	-1.265052
C	5.195607	2.041720	-0.756456
C	3.037840	3.221400	-0.189520
C	2.356307	-2.544296	-0.171802
C	1.169723	-3.341812	0.305581
H	-5.412403	0.418888	-1.491955
H	-6.400327	-0.894658	-0.858945
H	-4.964347	-1.257844	-1.812285
H	-5.262963	1.340460	0.921853
H	-6.240117	-0.028638	1.443472
H	-4.694411	0.296097	2.220800
H	-5.525067	-2.387534	1.009905
H	-3.928975	-2.104060	1.701257
H	-4.081450	-2.734686	0.059799
H	3.993469	1.699233	0.980702
H	-0.905336	1.948049	0.979061
H	-0.722368	-1.076058	-2.051550
H	5.787161	2.827615	-0.286737
H	5.753033	1.108955	-0.665806
H	5.093324	2.285846	-1.815152
H	3.603785	4.052804	0.231894
H	2.098390	3.159446	0.361721
H	2.815303	3.458694	-1.230947
H	2.908594	-3.079567	-0.943595
H	3.047015	-2.338008	0.647937
H	1.517300	-4.290658	0.716212
H	0.625033	-2.816059	1.090261
H	0.480832	-3.564065	-0.510120

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	1.919084
P2	O3	1.584291
P2	O5	1.587814
P2	O4	1.629644
O3	C13	1.453959
O4	C14	1.368404
O5	C19	1.442725
N6	C15	1.324668
N6	C12	1.326202
N7	C16	1.320409
N7	C12	1.331498
C8	C11	1.534498
C8	C9	1.532297
C8	C12	1.516546
C8	C10	1.525875
C9	H23	1.089867
C9	H22	1.091790
C9	H21	1.092011
C10	H24	1.090924
C10	H26	1.090248
C10	H25	1.091662
C11	H29	1.090654
C11	H28	1.092008
C11	H27	1.091799
C13	C18	1.513352
C13	H30	1.093413
C13	C17	1.511096
C14	C16	1.384605
C14	C15	1.380686
C15	H31	1.085052
C16	H32	1.085167
C17	H33	1.090047
C17	H34	1.090409
C17	H35	1.091282
C18	H36	1.090466
C18	H37	1.090996
C18	H38	1.091055
C19	C20	1.507285
C19	H39	1.089587
C19	H40	1.091606
C20	H43	1.090567
C20	H42	1.090333
C20	H41	1.090750

Solvation input


CPCM Dielectric	-0.01856712Eh
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	-1584.19646818	Eh
Nuclear Repulsion	2009.53889693	Eh
Electronic Energy	-3593.73536512	Eh
One Electron Energy	-6168.26353805	Eh
Two Electron Energy	2574.52817293	Eh
Potential Energy	-3163.11931412	Eh
Kinetic Energy	1578.92284594	Eh
Virial Ratio	2.00334001
Dispersion correction	-0.021037916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.70350	13.08507	1.38157
y	-3.67432	3.52259	-0.15173
z	0.40239	-0.91970	-0.51730
μ [Debye]			3.76954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19646818	Eh
Final Single Point Energy	-1584.2175061
CPCM Dielectric	-0.01856712	Eh
Nuclear Repulsion	2009.53889693	Eh
Dispersion correction	-0.021037916	Eh

Report data

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