Tebupirimfos_CONF429_octanol

Title:	Tebupirimfos_CONF429_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392978
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_CONF429_octanol
S	1.628023	0.056178	2.362956
P	1.824515	-0.493871	0.540123
O	1.878296	0.654319	-0.559620
O	0.621401	-1.406018	-0.077363
O	3.066523	-1.449274	0.312564
N	-2.767491	-0.635320	0.891344
N	-2.376917	0.230118	-1.257037
C	-4.568838	0.567940	-0.203927
C	-4.887207	1.308278	-1.499468
C	-4.730505	1.531791	0.977431
C	-5.544520	-0.602796	-0.038761
C	-3.150379	0.026121	-0.199978
C	2.412142	1.984099	-0.313241
C	-0.655650	-0.910843	-0.118809
C	-1.533021	-1.099974	0.937185
C	-1.134859	-0.232749	-1.221615
C	3.923733	1.942296	-0.278210
C	1.866022	2.867225	-1.410664
C	3.416405	-2.020260	-0.972841
C	4.916468	-2.114890	-1.059644
H	-5.913219	1.679526	-1.461303
H	-4.803760	0.662535	-2.374032
H	-4.232817	2.166417	-1.654440
H	-4.534430	1.041941	1.931243
H	-4.056443	2.386644	0.892108
H	-5.751136	1.918684	1.005486
H	-6.571719	-0.233119	-0.017968
H	-5.369618	-1.148772	0.888308
H	-5.466134	-1.310557	-0.866587
H	2.030079	2.321879	0.653989
H	-1.229164	-1.647318	1.823316
H	-0.512385	-0.068751	-2.094938
H	4.297032	1.314675	0.532346
H	4.335047	1.579622	-1.221816
H	4.309789	2.948358	-0.108706
H	2.187408	3.895280	-1.243019
H	0.775492	2.858298	-1.422228
H	2.228248	2.557824	-2.392361
H	2.954837	-3.006533	-1.035137
H	3.023162	-1.408012	-1.786297
H	5.382580	-1.129661	-1.027658
H	5.329485	-2.723480	-0.255010
H	5.189224	-2.584015	-2.005523

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	1.914127
P2	O4	1.631191
P2	O3	1.590807
P2	O5	1.583402
O3	C13	1.453963
O4	C14	1.370319
O5	C19	1.449382
N6	C12	1.332325
N6	C15	1.319819
N7	C12	1.325606
N7	C16	1.325975
C8	C12	1.518423
C8	C10	1.533216
C8	C9	1.525741
C8	C11	1.532925
C9	H22	1.090325
C9	H21	1.091779
C9	H23	1.090250
C10	H24	1.090026
C10	H26	1.091861
C10	H25	1.091977
C11	H27	1.091893
C11	H29	1.091955
C11	H28	1.090017
C13	H30	1.093436
C13	C17	1.512575
C13	C18	1.510793
C14	C16	1.380447
C14	C15	1.385884
C15	H31	1.084962
C16	H32	1.084925
C17	H33	1.090991
C17	H35	1.090840
C17	H34	1.091377
C18	H36	1.090088
C18	H37	1.090628
C18	H38	1.091176
C19	C20	1.505549
C19	H40	1.091420
C19	H39	1.090715
C20	H41	1.090394
C20	H43	1.090487
C20	H42	1.090138

Solvation input


CPCM Dielectric	-0.02092770Eh
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	-1584.19736399	Eh
Nuclear Repulsion	2006.06325984	Eh
Electronic Energy	-3590.26062383	Eh
One Electron Energy	-6161.01654221	Eh
Two Electron Energy	2570.75591838	Eh
Potential Energy	-3163.09849241	Eh
Kinetic Energy	1578.90112842	Eh
Virial Ratio	2.00335438
Dispersion correction	-0.021292416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82817	9.20199	1.37383
y	11.93992	-11.68443	0.25550
z	-13.23562	11.22141	-2.01421
μ [Debye]			6.23115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19736399	Eh
Final Single Point Energy	-1584.21865641
CPCM Dielectric	-0.0209277	Eh
Nuclear Repulsion	2006.06325984	Eh
Dispersion correction	-0.021292416	Eh

Report data

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