Ethiprole_CONF1_octanol

Title:	Ethiprole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352422
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_CONF1_octanol
Cl	-0.324368	2.131650	1.344579
Cl	-0.718038	-2.041857	-1.993829
S	4.428458	-0.834520	0.211685
F	-5.563807	-0.525193	-0.758168
F	-5.220594	-0.795827	1.346602
F	-5.403768	1.186083	0.532135
O	4.144031	-2.057859	1.059626
N	0.705848	0.069014	-0.492477
N	1.237191	0.771130	-1.505638
N	1.314248	-1.256716	1.389929
N	4.209145	1.646374	-3.009774
C	1.629544	-0.547023	0.289891
C	2.855951	-0.207244	-0.260312
C	-0.686330	0.046242	-0.307128
C	2.529141	0.596980	-1.371476
C	-1.293976	0.964551	0.541343
C	-1.469776	-0.901307	-0.954653
C	-3.425267	0.004669	0.067461
C	4.964179	0.479561	1.347943
C	-2.663040	0.952750	0.734217
C	-2.841221	-0.930644	-0.772908
C	4.067104	0.663244	2.550125
C	-4.910952	-0.030739	0.294400
C	3.441939	1.191114	-2.283314
H	5.977434	0.195181	1.642330
H	5.043559	1.385453	0.742158
H	-3.115927	1.678638	1.395278
H	-3.432032	-1.676228	-1.286638
H	2.065294	-1.838860	1.735936
H	0.402630	-1.689769	1.429551
H	4.500305	1.419577	3.205177
H	3.071586	1.006084	2.270231
H	3.975020	-0.254833	3.128503

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	1.716813
Cl2	C17	1.716348
S3	C19	1.817935
S3	O7	1.515408
S3	C13	1.757565
F4	C23	1.333643
F5	C23	1.337298
F6	C23	1.334182
N8	N9	1.342307
N8	C14	1.404647
N8	C12	1.358240
N9	C15	1.310520
N10	H29	1.011278
N10	C12	1.346536
N10	H30	1.010026
N11	C24	1.150483
C12	C13	1.386451
C13	C15	1.410059
C14	C16	1.390118
C14	C17	1.389577
C15	C24	1.420438
C16	C20	1.382634
C17	C21	1.383746
C18	C20	1.387231
C18	C23	1.503335
C18	C21	1.386413
C19	H26	1.092665
C19	C22	1.511200
C19	H25	1.092804
C20	H27	1.081213
C21	H28	1.081144
C22	H31	1.090319
C22	H32	1.089466
C22	H33	1.088975

Solvation input


CPCM Dielectric	-0.03320384Eh
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	-2413.28688652	Eh
Nuclear Repulsion	2599.91622392	Eh
Electronic Energy	-5013.20311044	Eh
One Electron Energy	-8491.48156866	Eh
Two Electron Energy	3478.27845821	Eh
Potential Energy	-4820.38924555	Eh
Kinetic Energy	2407.10235903	Eh
Virial Ratio	2.00256928
Dispersion correction	-0.020236360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.61641	-35.37937	-1.76296
y	0.32308	-0.47773	-0.15465
z	13.32228	-11.03789	2.28439
μ [Debye]			7.34505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.28688652	Eh
Final Single Point Energy	-2413.30712288
CPCM Dielectric	-0.03320384	Eh
Nuclear Repulsion	2599.91622392	Eh
Dispersion correction	-0.020236360	Eh

Report data

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