Tebupirimfos_CONF304_octanol

Title:	Tebupirimfos_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393020
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_CONF304_octanol
S	1.414447	-1.262245	1.908654
P	1.923604	-0.348978	0.306904
O	2.391347	1.142812	0.538498
O	0.748521	-0.258482	-0.829204
O	3.095131	-0.957432	-0.572853
N	-2.803964	-0.596067	-1.157070
N	-2.377552	0.888741	0.606704
C	-4.691268	0.387904	0.065540
C	-5.526878	-0.292658	-1.015296
C	-5.031868	1.881414	0.099590
C	-5.020097	-0.236740	1.427770
C	-3.205084	0.216562	-0.189040
C	2.777723	2.051507	-0.539945
C	-0.575976	-0.087287	-0.560482
C	-1.502232	-0.753270	-1.339853
C	-1.076995	0.747857	0.427614
C	1.852610	3.244806	-0.482700
C	4.232450	2.407666	-0.338339
C	3.171374	-2.368770	-0.874346
C	4.287669	-3.005716	-0.088365
H	-5.321683	0.112835	-2.007146
H	-6.587179	-0.135126	-0.808936
H	-5.355951	-1.368620	-1.054488
H	-4.489803	2.404373	0.887148
H	-4.799107	2.368138	-0.849912
H	-6.099300	2.015871	0.285323
H	-6.082525	-0.115507	1.649963
H	-4.456580	0.233897	2.234674
H	-4.799655	-1.306279	1.443120
H	2.658890	1.550530	-1.503914
H	-1.182105	-1.419873	-2.134632
H	-0.426682	1.321649	1.079647
H	0.813380	2.954697	-0.642544
H	1.927306	3.761114	0.475686
H	2.121501	3.952564	-1.267492
H	4.869422	1.523602	-0.381588
H	4.391220	2.905248	0.619809
H	4.554450	3.087496	-1.127983
H	2.218164	-2.860076	-0.666364
H	3.349574	-2.437441	-1.946980
H	4.372131	-4.056149	-0.371359
H	5.245220	-2.525097	-0.293479
H	4.094641	-2.960473	0.983945

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	1.912825
P2	O4	1.636994
P2	O3	1.580461
P2	O5	1.586400
O3	C13	1.462208
O4	C14	1.362282
O5	C19	1.445194
N6	C15	1.323869
N6	C12	1.326026
N7	C16	1.320367
N7	C12	1.330354
C8	C12	1.517535
C8	C10	1.532234
C8	C11	1.534268
C8	C9	1.526308
C9	H21	1.091007
C9	H22	1.091622
C9	H23	1.090159
C10	H25	1.092077
C10	H26	1.091781
C10	H24	1.089756
C11	H29	1.092128
C11	H27	1.092163
C11	H28	1.090938
C13	C17	1.510984
C13	H30	1.092857
C13	C18	1.511200
C14	C15	1.381630
C14	C16	1.387379
C15	H31	1.085594
C16	H32	1.085031
C17	H34	1.091172
C17	H35	1.090469
C17	H33	1.090739
C18	H37	1.091258
C18	H36	1.090492
C18	H38	1.090592
C19	H40	1.089502
C19	H39	1.092359
C19	C20	1.506513
C20	H42	1.090858
C20	H43	1.090484
C20	H41	1.091159

Solvation input


CPCM Dielectric	-0.02171434Eh
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	-1584.19607771	Eh
Nuclear Repulsion	1996.72832288	Eh
Electronic Energy	-3580.92440059	Eh
One Electron Energy	-6142.29392356	Eh
Two Electron Energy	2561.36952297	Eh
Potential Energy	-3163.09671722	Eh
Kinetic Energy	1578.90063951	Eh
Virial Ratio	2.00335388
Dispersion correction	-0.020991049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.07526	11.48370	1.40843
y	8.07743	-7.64402	0.43341
z	-5.59123	3.67401	-1.91722
μ [Debye]			6.14635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19607771	Eh
Final Single Point Energy	-1584.21706876
CPCM Dielectric	-0.02171434	Eh
Nuclear Repulsion	1996.72832288	Eh
Dispersion correction	-0.020991049	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License