Tebupirimfos_CONF141_octanol

Title:	Tebupirimfos_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393079
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_CONF141_octanol
S	1.619363	-0.783744	1.765071
P	1.806279	-0.311399	-0.083948
O	2.092777	1.206482	-0.447064
O	0.493632	-0.569310	-1.005424
O	2.901825	-1.079723	-0.935123
N	-2.483985	0.985957	0.368994
N	-3.049871	-0.998129	-0.745280
C	-4.842784	0.328905	0.213915
C	-5.550959	0.522367	-1.133076
C	-5.066427	1.564025	1.081087
C	-5.427300	-0.897709	0.921742
C	-3.368202	0.097356	-0.057442
C	3.222985	1.919194	0.135682
C	-0.792131	-0.318890	-0.628645
C	-1.203520	0.790175	0.086509
C	-1.778297	-1.209685	-1.022470
C	4.009395	2.523124	-1.004541
C	2.686249	2.945346	1.106964
C	3.410485	-2.388830	-0.601278
C	4.750299	-2.274411	0.079344
H	-5.161451	1.391022	-1.668031
H	-6.619515	0.683112	-0.976766
H	-5.436102	-0.348812	-1.778773
H	-4.584853	1.473810	2.055717
H	-4.693046	2.472873	0.608616
H	-6.135838	1.698291	1.254340
H	-6.492715	-0.748520	1.107278
H	-4.946656	-1.072305	1.886512
H	-5.318381	-1.802414	0.324183
H	3.858965	1.209850	0.674282
H	-0.506921	1.547301	0.429859
H	-1.522369	-2.104293	-1.581692
H	3.409788	3.241456	-1.565623
H	4.880185	3.047470	-0.611079
H	4.365762	1.755157	-1.691684
H	2.023293	3.653942	0.608053
H	3.512970	3.507077	1.542588
H	2.140111	2.471759	1.922965
H	2.695995	-2.927464	0.023426
H	3.492099	-2.919922	-1.548730
H	4.667537	-1.779973	1.047412
H	5.153842	-3.273571	0.248365
H	5.465082	-1.726082	-0.535072

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	1.917529
P2	O4	1.624401
P2	O3	1.586788
P2	O5	1.585888
O3	C13	1.457711
O4	C14	1.363033
O5	C19	1.443589
N6	C15	1.325790
N6	C12	1.324122
N7	C12	1.332120
N7	C16	1.318518
C8	C9	1.534055
C8	C10	1.525623
C8	C12	1.517116
C8	C11	1.532077
C9	H21	1.091996
C9	H22	1.091826
C9	H23	1.090445
C10	H25	1.090251
C10	H26	1.091643
C10	H24	1.090851
C11	H29	1.089693
C11	H27	1.091691
C11	H28	1.091917
C13	C17	1.511053
C13	C18	1.511444
C13	H30	1.094408
C14	C16	1.386051
C14	C15	1.382285
C15	H31	1.084610
C16	H32	1.085611
C17	H34	1.089966
C17	H35	1.090384
C17	H33	1.091028
C18	H36	1.091115
C18	H37	1.090311
C18	H38	1.090142
C19	H39	1.091273
C19	H40	1.089213
C19	C20	1.507130
C20	H42	1.090750
C20	H41	1.090172
C20	H43	1.090452

Solvation input


CPCM Dielectric	-0.01937619Eh
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	-1584.19580417	Eh
Nuclear Repulsion	1985.02604252	Eh
Electronic Energy	-3569.22184669	Eh
One Electron Energy	-6119.16904425	Eh
Two Electron Energy	2549.94719756	Eh
Potential Energy	-3163.11352849	Eh
Kinetic Energy	1578.91772432	Eh
Virial Ratio	2.00334285
Dispersion correction	-0.020538262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54141	8.47746	1.93604
y	8.46030	-8.41186	0.04844
z	1.49461	-2.16261	-0.66799
μ [Debye]			5.20717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19580417	Eh
Final Single Point Energy	-1584.21634243
CPCM Dielectric	-0.01937619	Eh
Nuclear Repulsion	1985.02604252	Eh
Dispersion correction	-0.020538262	Eh

Report data

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