Ethiprole_CONF10_gas

Title:	Ethiprole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352431
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_gas
Cl	-0.529524	1.690443	1.905001
Cl	-0.755291	-1.480234	-2.420356
S	4.320181	-0.724538	0.391915
F	-5.364436	-1.211739	0.836982
F	-5.558254	0.929174	0.767018
F	-5.653558	-0.219485	-1.050665
O	4.022394	-1.666668	1.531105
N	0.606223	0.178974	-0.385755
N	1.149265	0.935121	-1.352418
N	1.190456	-1.378490	1.330978
N	4.197477	1.881942	-2.712747
C	1.523382	-0.494744	0.362185
C	2.749967	-0.141238	-0.167183
C	-0.789296	0.111467	-0.258446
C	2.437937	0.732177	-1.231980
C	-1.444161	0.778992	0.771082
C	-1.543368	-0.629691	-1.164643
C	-3.552886	-0.010698	-0.022609
C	4.897804	0.824307	1.164791
C	-2.821194	0.721336	0.898514
C	-2.922157	-0.687174	-1.055773
C	6.206669	0.568843	1.887478
C	-5.045075	-0.123701	0.131069
C	3.379825	1.379511	-2.077915
H	5.010487	1.559086	0.364827
H	4.112209	1.158905	1.843688
H	-3.302749	1.256155	1.704333
H	-3.485205	-1.261722	-1.777596
H	1.997754	-1.750742	1.816110
H	0.399680	-1.165495	1.914651
H	6.084219	-0.181363	2.666643
H	6.985740	0.230954	1.203983
H	6.555879	1.487412	2.357273

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	1.718452
Cl2	C17	1.709182
S3	C13	1.765900
S3	O7	1.507992
S3	C19	1.824803
F4	C23	1.335714
F5	C23	1.332790
F6	C23	1.332637
N8	N9	1.342047
N8	C14	1.402939
N8	C12	1.361797
N9	C15	1.310102
N10	H29	1.012746
N10	C12	1.352925
N10	H30	1.005668
N11	C24	1.150653
C12	C13	1.381922
C13	C15	1.412094
C14	C16	1.390815
C14	C17	1.392527
C15	C24	1.421900
C16	C20	1.384118
C17	C21	1.384275
C18	C20	1.385538
C18	C23	1.504332
C18	C21	1.386675
C19	C22	1.516795
C19	H25	1.092035
C19	H26	1.090879
C20	H27	1.080403
C21	H28	1.080813
C22	H33	1.089231
C22	H31	1.088532
C22	H32	1.090085

Total SCF energy

	Value	Units
Total Energy	-2413.26133833	Eh
Nuclear Repulsion	2575.33213140	Eh
Electronic Energy	-4988.59346973	Eh
One Electron Energy	-8442.86653480	Eh
Two Electron Energy	3454.27306507	Eh
Potential Energy	-4820.40899822	Eh
Kinetic Energy	2407.14765990	Eh
Virial Ratio	2.00253980
Dispersion correction	-0.018900784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.87898	-40.90764	-1.02866
y	1.37579	-1.33435	0.04144
z	11.60494	-10.13232	1.47263
μ [Debye]			4.56710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26133833	Eh
Final Single Point Energy	-2413.28023911
Nuclear Repulsion	2575.3321314	Eh
Dispersion correction	-0.018900784	Eh

Report data

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