Ethiprole_CONF5_octanol

Title:	Ethiprole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352417
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2F3N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Ethiprole_CONF5_octanol
Cl	-0.357166	2.355292	1.016437
Cl	-0.669557	-2.308860	-1.602014
S	4.475485	-0.743845	0.159551
F	-5.432237	1.236113	0.083639
F	-5.527394	-0.797196	-0.608009
F	-5.243193	-0.384954	1.481528
O	4.276774	-1.934767	1.073064
N	0.711413	0.053363	-0.491897
N	1.214655	0.732686	-1.536187
N	1.359922	-1.319173	1.332601
N	4.148911	1.546465	-3.149996
C	1.657007	-0.547935	0.277838
C	2.867132	-0.225831	-0.320798
C	-0.678173	0.030474	-0.287294
C	2.508303	0.550656	-1.440158
C	-1.307158	1.066653	0.395248
C	-1.442775	-1.023342	-0.770708
C	-3.422947	0.017441	0.056191
C	4.939629	0.664280	1.216149
C	-2.678773	1.071254	0.569151
C	-2.816555	-1.038740	-0.604049
C	4.051104	0.861280	2.422316
C	-4.913595	0.017196	0.250157
C	3.398411	1.111386	-2.394491
H	5.973266	0.463968	1.508350
H	4.951108	1.537231	0.559542
H	-3.149203	1.890965	1.095424
H	-3.390869	-1.865191	-0.998236
H	2.132075	-1.663495	1.880924
H	0.483951	-1.199197	1.816758
H	3.028112	1.112578	2.142839
H	4.037869	-0.019150	3.062800
H	4.437594	1.690407	3.015909

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.717251
Cl2	C17	1.715078
S3	O7	1.514030
S3	C13	1.756665
S3	C19	1.820617
F4	C23	1.335094
F5	C23	1.332829
F6	C23	1.336650
N8	N9	1.343605
N8	C14	1.404755
N8	C12	1.359485
N9	C15	1.309917
N10	H29	1.007688
N10	C12	1.339997
N10	H30	1.008031
N11	C24	1.150362
C12	C13	1.387991
C13	C15	1.408779
C14	C16	1.391098
C14	C17	1.388824
C15	C24	1.420374
C16	C20	1.382603
C17	C21	1.383938
C18	C20	1.388324
C18	C21	1.385333
C18	C23	1.503215
C19	C22	1.511001
C19	H26	1.092386
C19	H25	1.092663
C20	H27	1.081755
C21	H28	1.080852
C22	H33	1.090495
C22	H31	1.089849
C22	H32	1.088831

Solvation input


CPCM Dielectric	-0.03563229Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2413.28577290	Eh
Nuclear Repulsion	2599.57556774	Eh
Electronic Energy	-5012.86134064	Eh
One Electron Energy	-8490.76249858	Eh
Two Electron Energy	3477.90115793	Eh
Potential Energy	-4820.39012403	Eh
Kinetic Energy	2407.10435113	Eh
Virial Ratio	2.00256799
Dispersion correction	-0.020321021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.60143	-35.40536	-1.80394
y	1.75363	-1.33573	0.41790
z	13.30985	-10.54444	2.76541
μ [Debye]			8.45938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.2857729	Eh
Final Single Point Energy	-2413.30609392
CPCM Dielectric	-0.03563229	Eh
Nuclear Repulsion	2599.57556774	Eh
Dispersion correction	-0.020321021	Eh

Report data

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