Tebupirimfos_CONF22_octanol

Title:	Tebupirimfos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393039
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_CONF22_octanol
S	1.835213	-0.024477	1.955653
P	1.971790	-0.190808	0.050079
O	2.102487	1.132474	-0.812001
O	0.691550	-0.860466	-0.694729
O	3.142438	-1.098131	-0.519801
N	-2.366473	0.887762	0.184739
N	-2.854544	-1.306016	-0.479058
C	-4.691067	0.197472	0.159597
C	-4.903720	0.529427	1.641403
C	-5.570055	-0.990407	-0.220994
C	-5.083247	1.410551	-0.692345
C	-3.219897	-0.101805	-0.061399
C	3.087043	2.161901	-0.505914
C	-0.612526	-0.559001	-0.438569
C	-1.077353	0.674646	-0.004966
C	-1.563667	-1.537461	-0.659332
C	3.823753	2.466186	-1.790099
C	2.361663	3.356649	0.069222
C	3.664170	-2.247225	0.181525
C	2.703568	-3.409902	0.193417
H	-4.307635	1.387477	1.953530
H	-4.641042	-0.314172	2.283258
H	-5.952946	0.769122	1.825321
H	-5.464021	-1.260314	-1.272605
H	-5.346051	-1.876932	0.373215
H	-6.618067	-0.736262	-0.051173
H	-6.137940	1.649542	-0.542012
H	-4.938243	1.216941	-1.757265
H	-4.502440	2.294856	-0.430124
H	3.793659	1.774532	0.234570
H	-0.414172	1.511169	0.184961
H	-1.270379	-2.526180	-0.998404
H	4.323975	1.579586	-2.181341
H	3.146286	2.849669	-2.555275
H	4.585604	3.224060	-1.606533
H	3.076507	4.152052	0.282573
H	1.858049	3.105092	1.003008
H	1.623457	3.747743	-0.633032
H	4.576681	-2.502157	-0.354595
H	3.940433	-1.953668	1.196013
H	3.205514	-4.272025	0.634801
H	1.816263	-3.207709	0.794520
H	2.390914	-3.686261	-0.813580

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	1.917689
P2	O4	1.625483
P2	O3	1.584720
P2	O5	1.586951
O3	C13	1.456969
O4	C14	1.362759
O5	C19	1.443773
N6	C15	1.320317
N6	C12	1.329722
N7	C16	1.323793
N7	C12	1.325913
C8	C11	1.533353
C8	C9	1.533351
C8	C10	1.525951
C8	C12	1.517481
C9	H21	1.090408
C9	H23	1.091858
C9	H22	1.092079
C10	H26	1.091677
C10	H25	1.090499
C10	H24	1.090861
C11	H28	1.092047
C11	H27	1.091831
C11	H29	1.089996
C13	H30	1.094385
C13	C18	1.511417
C13	C17	1.511444
C14	C16	1.382313
C14	C15	1.387790
C15	H31	1.084275
C16	H32	1.085612
C17	H35	1.090177
C17	H33	1.090574
C17	H34	1.091565
C18	H36	1.090498
C18	H37	1.090351
C18	H38	1.091358
C19	C20	1.508216
C19	H39	1.088619
C19	H40	1.091642
C20	H41	1.090883
C20	H42	1.090650
C20	H43	1.090032

Solvation input


CPCM Dielectric	-0.01901094Eh
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	-1584.19604528	Eh
Nuclear Repulsion	1997.75708647	Eh
Electronic Energy	-3581.95313175	Eh
One Electron Energy	-6144.62739598	Eh
Two Electron Energy	2562.67426423	Eh
Potential Energy	-3163.10900777	Eh
Kinetic Energy	1578.91296250	Eh
Virial Ratio	2.00334603
Dispersion correction	-0.020764907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.14090	13.89063	1.74974
y	6.35247	-6.38129	-0.02882
z	-2.39271	1.70831	-0.68440
μ [Debye]			4.77616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19604528	Eh
Final Single Point Energy	-1584.21681018
CPCM Dielectric	-0.01901094	Eh
Nuclear Repulsion	1997.75708647	Eh
Dispersion correction	-0.020764907	Eh

Report data

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