Ethiprole_CONF7_gas

Title:	Ethiprole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352424
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_CONF7_gas
Cl	-0.591908	2.373502	1.174797
Cl	-0.678228	-2.131687	-1.732978
S	4.293952	-0.867489	0.303631
F	-5.322400	-0.800899	1.278770
F	-5.594657	1.107581	0.323920
F	-5.630929	-0.699655	-0.845974
O	3.949956	-2.080179	1.133494
N	0.611470	0.176111	-0.394343
N	1.172545	1.018029	-1.277916
N	1.181997	-1.416736	1.301000
N	4.237239	2.115245	-2.468710
C	1.515466	-0.550021	0.316623
C	2.752641	-0.141305	-0.143756
C	-0.785232	0.120504	-0.269957
C	2.459856	0.823960	-1.132716
C	-1.468818	1.100295	0.443768
C	-1.508662	-0.916486	-0.850641
C	-3.546868	0.005415	-0.011875
C	4.859328	0.407629	1.476291
C	-2.847049	1.051105	0.571232
C	-2.885456	-0.983361	-0.723133
C	6.159394	-0.034774	2.120545
C	-5.036455	-0.093832	0.182165
C	3.415894	1.550536	-1.894276
H	4.980510	1.329159	0.902486
H	4.064632	0.553189	2.209620
H	-3.354292	1.828111	1.125046
H	-3.422541	-1.797709	-1.187759
H	1.974378	-1.977883	1.596812
H	0.324879	-1.933279	1.190753
H	6.029902	-0.969797	2.662724
H	6.948930	-0.172100	1.381554
H	6.497855	0.719943	2.829312

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	1.710097
Cl2	C17	1.716057
S3	O7	1.509180
S3	C13	1.761573
S3	C19	1.822281
F4	C23	1.335759
F5	C23	1.332320
F6	C23	1.333226
N8	N9	1.343254
N8	C14	1.403332
N8	C12	1.360128
N9	C15	1.309930
N10	H29	1.015016
N10	C12	1.353290
N10	H30	1.006788
N11	C24	1.150425
C12	C13	1.381883
C13	C15	1.412622
C14	C16	1.391648
C14	C17	1.391364
C15	C24	1.421934
C16	C20	1.384986
C17	C21	1.384302
C18	C20	1.386805
C18	C21	1.386013
C18	C23	1.505447
C19	C22	1.516890
C19	H25	1.092316
C19	H26	1.091101
C20	H27	1.080622
C21	H28	1.080509
C22	H33	1.089268
C22	H31	1.088574
C22	H32	1.090107

Total SCF energy

	Value	Units
Total Energy	-2413.26289938	Eh
Nuclear Repulsion	2574.12812339	Eh
Electronic Energy	-4987.39102277	Eh
One Electron Energy	-8440.45727632	Eh
Two Electron Energy	3453.06625355	Eh
Potential Energy	-4820.40625066	Eh
Kinetic Energy	2407.14335128	Eh
Virial Ratio	2.00254224
Dispersion correction	-0.018877534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.54131	-40.61785	-1.07654
y	-2.16766	1.74704	-0.42062
z	11.99146	-10.67534	1.31612
μ [Debye]			4.45216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26289938	Eh
Final Single Point Energy	-2413.28177691
Nuclear Repulsion	2574.12812339	Eh
Dispersion correction	-0.018877534	Eh

Report data

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