Ethiprole_CONF10_octanol

Title:	Ethiprole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352421
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_CONF10_octanol
Cl	-0.392458	2.031946	1.543545
Cl	-0.764284	-1.764021	-2.229966
S	4.425538	-0.480685	0.159973
F	-5.271645	-1.191044	0.980732
F	-5.430762	0.953618	0.969075
F	-5.613185	-0.146098	-0.868506
O	4.268312	-1.795791	0.895415
N	0.654232	0.198599	-0.527993
N	1.136199	0.872846	-1.586066
N	1.368612	-1.055463	1.371030
N	4.033277	1.757634	-3.223583
C	1.619454	-0.362522	0.245959
C	2.818234	-0.005409	-0.353108
C	-0.733921	0.126997	-0.320808
C	2.435998	0.742934	-1.484110
C	-1.344974	0.933833	0.631314
C	-1.515083	-0.751648	-1.065707
C	-3.469773	0.004632	0.076071
C	4.684943	0.773997	1.450513
C	-2.711960	0.874853	0.841719
C	-2.883082	-0.815177	-0.878118
C	5.977134	0.489642	2.188206
C	-4.953772	-0.089826	0.291181
C	3.304978	1.316830	-2.450213
H	4.709492	1.740105	0.942551
H	3.821184	0.752523	2.117896
H	-3.162616	1.512183	1.589272
H	-3.472485	-1.500847	-1.472148
H	2.138469	-1.621337	1.700712
H	0.462763	-1.489941	1.472181
H	5.946261	-0.474569	2.693802
H	6.839724	0.503433	1.520853
H	6.135776	1.254877	2.947752

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	1.716189
Cl2	C17	1.715837
S3	O7	1.514958
S3	C13	1.752874
S3	C19	1.818519
F4	C23	1.337612
F5	C23	1.332605
F6	C23	1.335240
N8	N9	1.344031
N8	C14	1.405354
N8	C12	1.358496
N9	C15	1.310248
N10	H29	1.010734
N10	C12	1.344944
N10	H30	1.009735
N11	C24	1.150143
C12	C13	1.386897
C13	C15	1.409002
C14	C16	1.389571
C14	C17	1.391799
C15	C24	1.420506
C16	C20	1.384341
C17	C21	1.382261
C18	C20	1.384840
C18	C23	1.502481
C18	C21	1.388081
C19	H25	1.091784
C19	H26	1.091760
C19	C22	1.514862
C20	H27	1.080794
C21	H28	1.081855
C22	H32	1.090693
C22	H31	1.089166
C22	H33	1.089799

Solvation input


CPCM Dielectric	-0.03461050Eh
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	-2413.28729508	Eh
Nuclear Repulsion	2575.84992898	Eh
Electronic Energy	-4989.13722406	Eh
One Electron Energy	-8443.31347795	Eh
Two Electron Energy	3454.17625390	Eh
Potential Energy	-4820.38838754	Eh
Kinetic Energy	2407.10109246	Eh
Virial Ratio	2.00256998
Dispersion correction	-0.019034298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.44702	-40.29523	-1.84821
y	0.45823	-0.55042	-0.09219
z	12.85605	-10.25771	2.59833
μ [Debye]			8.10818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.28729508	Eh
Final Single Point Energy	-2413.30632938
CPCM Dielectric	-0.0346105	Eh
Nuclear Repulsion	2575.84992898	Eh
Dispersion correction	-0.019034298	Eh

Report data

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