Tebupirimfos_CONF15_octanol

Title:	Tebupirimfos_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393073
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_CONF15_octanol
S	1.706192	0.030127	1.968049
P	1.834630	-0.133702	0.062207
O	3.021373	0.616950	-0.671083
O	0.575537	0.449133	-0.784275
O	1.908132	-1.597425	-0.552427
N	-2.961640	0.964907	-0.827092
N	-2.550301	-1.016090	0.353452
C	-4.856557	-0.240460	0.123492
C	-5.184429	0.642386	1.336529
C	-5.227539	-1.688147	0.439821
C	-5.667639	0.234543	-1.083548
C	-3.369898	-0.102074	-0.144518
C	3.668788	1.813822	-0.159467
C	-0.740065	0.215755	-0.522556
C	-1.665290	1.125403	-1.011482
C	-1.246678	-0.871416	0.168319
C	5.007665	1.896268	-0.855830
C	2.797222	3.026427	-0.403535
C	2.600301	-2.683406	0.093923
C	4.100513	-2.523958	0.056405
H	-4.628121	0.327863	2.221900
H	-6.248456	0.579649	1.574051
H	-4.947771	1.690695	1.145662
H	-6.303192	-1.762618	0.609548
H	-4.978169	-2.360166	-0.383503
H	-4.725620	-2.057118	1.333331
H	-6.733907	0.120387	-0.879724
H	-5.439833	-0.349735	-1.977382
H	-5.484767	1.283096	-1.314503
H	3.823601	1.679576	0.914602
H	-1.338186	1.997124	-1.570148
H	-0.612473	-1.648339	0.579776
H	5.562643	2.752945	-0.473608
H	5.607767	1.004084	-0.674139
H	4.891634	2.024832	-1.933326
H	3.322185	3.922426	-0.071442
H	1.860396	2.976677	0.152990
H	2.567019	3.144226	-1.463465
H	2.240966	-2.780841	1.120460
H	2.289395	-3.570498	-0.454987
H	4.559200	-3.432960	0.446539
H	4.464488	-2.376395	-0.960495
H	4.443469	-1.694354	0.675790

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	1.917178
P2	O4	1.625283
P2	O3	1.584156
P2	O5	1.589233
O3	C13	1.453754
O4	C14	1.361532
O5	C19	1.440910
N6	C15	1.319197
N6	C12	1.330801
N7	C12	1.324816
N7	C16	1.324627
C8	C12	1.516949
C8	C10	1.527576
C8	C9	1.535700
C8	C11	1.529846
C9	H23	1.091508
C9	H22	1.092019
C9	H21	1.091918
C10	H26	1.089230
C10	H24	1.091505
C10	H25	1.091631
C11	H27	1.091560
C11	H29	1.089149
C11	H28	1.091886
C13	C18	1.513145
C13	H30	1.093441
C13	C17	1.511394
C14	C15	1.386560
C14	C16	1.384162
C15	H31	1.085819
C16	H32	1.084031
C17	H33	1.089949
C17	H34	1.090471
C17	H35	1.091325
C18	H36	1.090269
C18	H37	1.090797
C18	H38	1.091019
C19	H39	1.091968
C19	H40	1.088530
C19	C20	1.509128
C20	H42	1.090109
C20	H43	1.090642
C20	H41	1.090359

Solvation input


CPCM Dielectric	-0.01911887Eh
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	-1584.19579349	Eh
Nuclear Repulsion	1989.92174256	Eh
Electronic Energy	-3574.11753604	Eh
One Electron Energy	-6128.92317633	Eh
Two Electron Energy	2554.80564029	Eh
Potential Energy	-3163.11320363	Eh
Kinetic Energy	1578.91741015	Eh
Virial Ratio	2.00334304
Dispersion correction	-0.020683411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.02318	8.78380	1.76062
y	1.53953	-1.56751	-0.02799
z	-1.52615	0.99718	-0.52898
μ [Debye]			4.67330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19579349	Eh
Final Single Point Energy	-1584.2164769
CPCM Dielectric	-0.01911887	Eh
Nuclear Repulsion	1989.92174256	Eh
Dispersion correction	-0.020683411	Eh

Report data

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