Tebupirimfos_CONF405_octanol

Title:	Tebupirimfos_CONF405_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392983
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_CONF405_octanol
S	1.545465	-0.108645	2.372270
P	1.784405	0.193746	0.494765
O	3.054073	1.075693	0.172703
O	0.616600	1.038775	-0.260549
O	1.807162	-1.110355	-0.423314
N	-2.487685	-0.524482	-1.233138
N	-2.797259	0.591196	0.810266
C	-4.692421	-0.574836	-0.154595
C	-4.910400	-1.415758	1.109221
C	-5.083332	-1.396377	-1.379270
C	-5.572443	0.678812	-0.085984
C	-3.237211	-0.149425	-0.205847
C	3.370304	1.801940	-1.052073
C	-0.683681	0.613515	-0.229704
C	-1.216190	-0.150225	-1.248003
C	-1.534158	0.971823	0.803853
C	4.437372	2.801625	-0.665770
C	3.827101	0.855676	-2.140558
C	2.297185	-2.384191	0.037752
C	3.799365	-2.409794	0.175457
H	-4.295268	-2.318023	1.102283
H	-5.954110	-1.729163	1.175013
H	-4.674125	-0.854808	2.013733
H	-4.497216	-2.311891	-1.464236
H	-6.133997	-1.682986	-1.304417
H	-4.960689	-0.835605	-2.306508
H	-5.440909	1.310377	-0.966996
H	-5.351763	1.280705	0.795598
H	-6.625215	0.393514	-0.038863
H	2.474620	2.336290	-1.375553
H	-0.612419	-0.455474	-2.096492
H	-1.185742	1.584883	1.628469
H	4.096549	3.464358	0.130121
H	5.349659	2.301799	-0.335673
H	4.686460	3.419390	-1.528441
H	4.128649	1.437142	-3.012438
H	3.037454	0.177620	-2.461313
H	4.687487	0.266874	-1.818067
H	1.811369	-2.634566	0.982993
H	1.961645	-3.098563	-0.712211
H	4.110022	-3.418992	0.449614
H	4.295130	-2.149895	-0.760275
H	4.151777	-1.736703	0.958256

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	1.916653
P2	O4	1.627373
P2	O3	1.579117
P2	O5	1.595013
O3	C13	1.458600
O4	C14	1.368404
O5	C19	1.440612
N6	C12	1.325814
N6	C15	1.325515
N7	C16	1.319220
N7	C12	1.332127
C8	C9	1.533589
C8	C10	1.525638
C8	C12	1.516983
C8	C11	1.533225
C9	H23	1.090244
C9	H22	1.091733
C9	H21	1.092025
C10	H26	1.090540
C10	H25	1.091625
C10	H24	1.090375
C11	H29	1.091762
C11	H27	1.091951
C11	H28	1.090028
C13	C17	1.512360
C13	H30	1.091979
C13	C18	1.512904
C14	C15	1.379782
C14	C16	1.385617
C15	H31	1.085196
C16	H32	1.085001
C17	H34	1.091356
C17	H33	1.090329
C17	H35	1.089899
C18	H36	1.090508
C18	H38	1.091308
C18	H37	1.089122
C19	C20	1.508696
C19	H40	1.088742
C19	H39	1.091872
C20	H41	1.090940
C20	H43	1.090880
C20	H42	1.090378

Solvation input


CPCM Dielectric	-0.02042109Eh
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	-1584.19478815	Eh
Nuclear Repulsion	2001.30284544	Eh
Electronic Energy	-3585.49763359	Eh
One Electron Energy	-6151.59915550	Eh
Two Electron Energy	2566.10152191	Eh
Potential Energy	-3163.10436603	Eh
Kinetic Energy	1578.90957788	Eh
Virial Ratio	2.00334738
Dispersion correction	-0.021136149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41544	7.78975	1.37431
y	-5.41716	5.27423	-0.14293
z	-11.16432	9.23516	-1.92916
μ [Debye]			6.03151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19478815	Eh
Final Single Point Energy	-1584.2159243
CPCM Dielectric	-0.02042109	Eh
Nuclear Repulsion	2001.30284544	Eh
Dispersion correction	-0.021136149	Eh

Report data

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