Tebupirimfos_CONF450_octanol

Title:	Tebupirimfos_CONF450_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392964
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_CONF450_octanol
S	2.035209	0.356005	2.314111
P	1.996645	-0.437187	0.572326
O	1.892133	0.539797	-0.676072
O	0.752500	-1.454526	0.282009
O	3.222407	-1.400766	0.295800
N	-2.541010	-0.238324	1.122685
N	-2.279713	-0.195263	-1.211069
C	-4.366216	0.630027	-0.221993
C	-4.322031	2.024517	0.416640
C	-5.373368	-0.243195	0.533196
C	-4.804892	0.755407	-1.678015
C	-2.981072	0.022151	-0.106641
C	1.964893	1.990973	-0.620225
C	-0.514460	-0.952435	0.156311
C	-1.320062	-0.723666	1.259296
C	-1.051396	-0.675333	-1.084964
C	2.765672	2.433783	-1.823119
C	0.561566	2.553657	-0.591963
C	3.360277	-2.196143	-0.907173
C	4.791641	-2.652922	-1.003154
H	-3.608289	2.675833	-0.092439
H	-4.040617	1.976714	1.469231
H	-5.303834	2.498300	0.355020
H	-5.125749	-0.328229	1.591054
H	-6.372237	0.191149	0.459140
H	-5.422264	-1.251661	0.117042
H	-5.802915	1.195682	-1.720656
H	-4.852424	-0.213872	-2.176432
H	-4.137930	1.394645	-2.256770
H	2.491107	2.274323	0.294555
H	-0.972491	-0.945033	2.262917
H	-0.483567	-0.852526	-1.992655
H	3.770310	2.009984	-1.810485
H	2.278347	2.148032	-2.756858
H	2.864070	3.519518	-1.815697
H	0.606988	3.642098	-0.540220
H	0.007631	2.206995	0.281691
H	0.002017	2.283650	-1.489117
H	2.683463	-3.049196	-0.842356
H	3.085294	-1.605064	-1.782708
H	4.905181	-3.275329	-1.891199
H	5.477955	-1.811026	-1.094354
H	5.082082	-3.250455	-0.138657

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	1.914277
P2	O5	1.583491
P2	O4	1.633144
P2	O3	1.588684
O3	C13	1.454072
O4	C14	1.368606
O5	C19	1.448716
N6	C15	1.320959
N6	C12	1.331444
N7	C12	1.326248
N7	C16	1.324814
C8	C12	1.517051
C8	C11	1.525830
C8	C9	1.534408
C8	C10	1.532052
C9	H21	1.092155
C9	H22	1.090608
C9	H23	1.091881
C10	H24	1.089775
C10	H26	1.092052
C10	H25	1.091732
C11	H27	1.091655
C11	H29	1.090147
C11	H28	1.090954
C13	H30	1.092708
C13	C18	1.512197
C13	C17	1.511384
C14	C16	1.380525
C14	C15	1.384885
C15	H31	1.084926
C16	H32	1.085233
C17	H35	1.090210
C17	H33	1.090442
C17	H34	1.091333
C18	H38	1.091276
C18	H36	1.090616
C18	H37	1.091004
C19	H39	1.090861
C19	C20	1.505544
C19	H40	1.091582
C20	H42	1.090015
C20	H41	1.090370
C20	H43	1.090301

Solvation input


CPCM Dielectric	-0.02052164Eh
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	-1584.19638856	Eh
Nuclear Repulsion	2025.39459257	Eh
Electronic Energy	-3609.59098113	Eh
One Electron Energy	-6199.48394218	Eh
Two Electron Energy	2589.89296104	Eh
Potential Energy	-3163.10634543	Eh
Kinetic Energy	1578.90995687	Eh
Virial Ratio	2.00334815
Dispersion correction	-0.022150113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.17166	14.85302	0.68136
y	10.94680	-10.90465	0.04215
z	-15.53173	13.45769	-2.07403
μ [Debye]			5.55000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19638856	Eh
Final Single Point Energy	-1584.21853867
CPCM Dielectric	-0.02052164	Eh
Nuclear Repulsion	2025.39459257	Eh
Dispersion correction	-0.022150113	Eh

Report data

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