Tebupirimfos_CONF446_octanol

Title:	Tebupirimfos_CONF446_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392967
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_CONF446_octanol
S	1.558172	-0.157957	2.014929
P	2.118778	-0.242553	0.182272
O	2.902646	0.986057	-0.435780
O	0.892777	-0.488655	-0.873372
O	3.155338	-1.360962	-0.251170
N	-2.464731	0.796795	-0.937173
N	-2.415609	-1.090916	0.455927
C	-4.535027	0.098560	0.123343
C	-4.790089	1.526999	0.616582
C	-5.056075	-0.891336	1.161599
C	-5.277914	-0.120116	-1.200464
C	-3.048802	-0.081166	-0.124123
C	2.454762	2.361793	-0.295064
C	-0.433201	-0.350170	-0.585423
C	-1.170068	0.669661	-1.163168
C	-1.118032	-1.231873	0.228831
C	3.292369	3.031848	0.770823
C	2.596234	3.007660	-1.654748
C	3.152442	-2.694727	0.293388
C	2.171259	-3.599251	-0.410245
H	-5.855876	1.674202	0.801208
H	-4.473738	2.270646	-0.114586
H	-4.263037	1.729466	1.551402
H	-4.555852	-0.777141	2.124349
H	-6.122159	-0.721410	1.323563
H	-4.933110	-1.927119	0.844273
H	-4.955448	0.585960	-1.966377
H	-6.351708	0.014041	-1.054990
H	-5.121233	-1.129721	-1.586033
H	1.402394	2.373899	0.006441
H	-0.700114	1.387054	-1.829095
H	-0.618541	-2.070562	0.700702
H	3.169470	2.546204	1.738802
H	4.351028	3.017709	0.506162
H	2.986520	4.072783	0.879401
H	2.260566	4.043595	-1.607015
H	1.994265	2.495647	-2.406071
H	3.636528	3.006806	-1.985271
H	4.172223	-3.051623	0.158730
H	2.953335	-2.652848	1.366486
H	1.135881	-3.315557	-0.222852
H	2.339663	-3.613318	-1.487206
H	2.303236	-4.615966	-0.038385

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	1.918350
P2	O4	1.636468
P2	O3	1.583010
P2	O5	1.585297
O3	C13	1.453634
O4	C14	1.363932
O5	C19	1.440653
N6	C12	1.331542
N6	C15	1.320375
N7	C12	1.325514
N7	C16	1.324820
C8	C12	1.517368
C8	C9	1.532573
C8	C11	1.533677
C8	C10	1.526224
C9	H22	1.089814
C9	H21	1.091631
C9	H23	1.092092
C10	H26	1.090258
C10	H25	1.091624
C10	H24	1.090940
C11	H29	1.092023
C11	H27	1.090482
C11	H28	1.091877
C13	H30	1.094774
C13	C18	1.511919
C13	C17	1.512175
C14	C16	1.381812
C14	C15	1.384492
C15	H31	1.085803
C16	H32	1.084229
C17	H34	1.091331
C17	H35	1.090357
C17	H33	1.089926
C18	H38	1.091539
C18	H36	1.090006
C18	H37	1.090417
C19	H39	1.088789
C19	H40	1.092216
C19	C20	1.508636
C20	H43	1.090599
C20	H41	1.089773
C20	H42	1.090139

Solvation input


CPCM Dielectric	-0.02183193Eh
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	-1584.19406868	Eh
Nuclear Repulsion	2009.80338063	Eh
Electronic Energy	-3593.99744930	Eh
One Electron Energy	-6168.39043693	Eh
Two Electron Energy	2574.39298763	Eh
Potential Energy	-3163.10904179	Eh
Kinetic Energy	1578.91497312	Eh
Virial Ratio	2.00334350
Dispersion correction	-0.021284704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.28162	16.92512	0.64351
y	5.50386	-5.45258	0.05128
z	-3.00868	2.20118	-0.80750
μ [Debye]			2.62776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19406868	Eh
Final Single Point Energy	-1584.21535338
CPCM Dielectric	-0.02183193	Eh
Nuclear Repulsion	2009.80338063	Eh
Dispersion correction	-0.021284704	Eh

Report data

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