Tebupirimfos_CONF102_octanol

Title:	Tebupirimfos_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393101
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_CONF102_octanol
S	1.861851	0.307133	1.989915
P	1.951016	0.071308	0.089092
O	3.077990	0.852374	-0.701518
O	0.640111	0.548425	-0.743685
O	2.083259	-1.406002	-0.475108
N	-2.367038	-1.054322	0.528469
N	-2.922245	0.766073	-0.838507
C	-4.731124	-0.522437	0.141416
C	-5.369308	-0.794066	-1.226022
C	-5.370007	0.726251	0.760307
C	-4.974392	-1.718536	1.056581
C	-3.250271	-0.264076	-0.058619
C	3.665723	2.110261	-0.271232
C	-0.652074	0.229724	-0.458786
C	-1.075049	-0.820857	0.334699
C	-1.643533	1.013146	-1.033680
C	4.979740	2.231821	-1.007521
C	2.719621	3.256728	-0.554877
C	2.884066	-2.435500	0.137416
C	2.112033	-3.728541	0.105412
H	-6.439822	-0.975895	-1.111678
H	-4.934722	-1.674923	-1.703459
H	-5.246050	0.050293	-1.904646
H	-4.927805	0.963923	1.730074
H	-5.256687	1.598900	0.116724
H	-6.438420	0.563981	0.915487
H	-4.552836	-2.639580	0.652456
H	-6.048507	-1.873173	1.175602
H	-4.552011	-1.568358	2.050960
H	3.853493	2.043252	0.803848
H	-0.385204	-1.496915	0.826561
H	-1.380169	1.852480	-1.670151
H	4.829953	2.296468	-2.086615
H	5.493580	3.137671	-0.685724
H	5.635299	1.386340	-0.797018
H	2.453675	3.300836	-1.612087
H	3.201607	4.198299	-0.289956
H	1.803106	3.186589	0.032444
H	3.813690	-2.511230	-0.428040
H	3.134198	-2.158097	1.163699
H	2.731605	-4.527423	0.513443
H	1.205517	-3.665694	0.708363
H	1.836012	-4.006987	-0.912014

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	1.917470
P2	O4	1.624694
P2	O3	1.582782
P2	O5	1.586901
O3	C13	1.453567
O4	C14	1.361058
O5	C19	1.440952
N6	C15	1.327135
N6	C12	1.322597
N7	C12	1.333054
N7	C16	1.316906
C8	C12	1.516473
C8	C10	1.533108
C8	C9	1.533280
C8	C11	1.525568
C9	H22	1.092117
C9	H21	1.091850
C9	H23	1.090259
C10	H25	1.090210
C10	H26	1.091750
C10	H24	1.092007
C11	H27	1.090573
C11	H29	1.090756
C11	H28	1.091697
C13	C18	1.513258
C13	H30	1.093410
C13	C17	1.511138
C14	C16	1.388252
C14	C15	1.382840
C15	H31	1.083914
C16	H32	1.085789
C17	H34	1.090023
C17	H35	1.090370
C17	H33	1.091357
C18	H37	1.090436
C18	H38	1.090809
C18	H36	1.091039
C19	H40	1.092142
C19	H39	1.090723
C19	C20	1.506325
C20	H43	1.090356
C20	H41	1.090216
C20	H42	1.090537

Solvation input


CPCM Dielectric	-0.01902176Eh
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	-1584.19571420	Eh
Nuclear Repulsion	1984.77476576	Eh
Electronic Energy	-3568.97047996	Eh
One Electron Energy	-6118.60522544	Eh
Two Electron Energy	2549.63474547	Eh
Potential Energy	-3163.11596904	Eh
Kinetic Energy	1578.92025484	Eh
Virial Ratio	2.00334118
Dispersion correction	-0.020119284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.28387	12.93957	1.65569
y	-2.22923	2.22215	-0.00708
z	-2.78637	2.11656	-0.66981
μ [Debye]			4.53980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1957142	Eh
Final Single Point Energy	-1584.21583349
CPCM Dielectric	-0.01902176	Eh
Nuclear Repulsion	1984.77476576	Eh
Dispersion correction	-0.020119284	Eh

Report data

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