ETHIPROLE_2

Title:	ETHIPROLE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285626
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H10Cl2F3N4OS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
ETHIPROLE_2
Cl	-0.542542	-2.198074	1.362116
Cl	-0.976278	2.611090	-1.017504
S	4.190616	0.093905	-0.682064
F	-5.411172	-1.120489	-1.194528
F	-5.648522	-0.961498	0.944669
F	-5.800665	0.802046	-0.292538
O	3.841774	-0.214102	-2.188870
N	0.473810	0.391117	0.325340
N	0.970505	1.122589	1.327803
N	1.234320	-0.890939	-1.632749
N	3.980165	2.255211	2.710850
C	1.430890	-0.108243	-0.483036
C	2.627154	0.341448	0.029006
C	-0.930586	0.204776	0.195873
C	2.276234	1.111622	1.162045
C	-1.522706	-0.964033	0.667485
C	-1.713433	1.193069	-0.391443
C	-3.657661	-0.134800	0.003727
C	4.693834	-1.486220	0.005806
C	-2.889501	-1.138132	0.574338
C	-3.084751	1.025627	-0.484384
C	6.006579	-1.944427	-0.607541
C	-5.152905	-0.350157	-0.131517
C	3.177843	1.772654	2.048568
H	4.784139	-1.278617	1.076206
H	3.873373	-2.189338	-0.143849
H	-3.347335	-2.041966	0.951030
H	-3.692339	1.799072	-0.931559
H	0.978723	-1.846132	-1.407607
H	0.525925	-0.505235	-2.246713
H	5.909387	-2.117270	-1.678007
H	6.802632	-1.220578	-0.436457
H	6.299930	-2.882518	-0.139371
H	2.946174	-0.641953	-2.255750

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.722234
Cl2	C17	1.716430
S3	C19	1.795324
S3	C13	1.735313
S3	O7	1.577030
F4	C23	1.337948
F5	C23	1.333248
F6	C23	1.331575
O7	H34	0.994801
N8	C14	1.422608
N8	C12	1.348642
N8	N9	1.336671
N9	C15	1.316254
N10	C12	1.404668
N10	H29	1.014107
N10	H30	1.013678
N11	C24	1.146821
C12	C13	1.376756
C13	C15	1.414245
C14	C16	1.392530
C14	C17	1.390868
C15	C24	1.426809
C16	C20	1.380983
C17	C21	1.384626
C18	C23	1.516715
C18	C20	1.386485
C18	C21	1.383137
C19	C22	1.519687
C19	H25	1.094080
C19	H26	1.090838
C20	H27	1.080937
C21	H28	1.080438
C22	H32	1.089462
C22	H33	1.088693
C22	H31	1.088677

Total SCF energy

	Value	Units
Total Energy	-2413.61196236	Eh
Nuclear Repulsion	2598.24915203	Eh
Electronic Energy	-5011.86111439	Eh
One Electron Energy	-8463.39280414	Eh
Two Electron Energy	3451.53168975	Eh
Potential Energy	-4821.02834492	Eh
Kinetic Energy	2407.41638256	Eh
Virial Ratio	2.00257354
Dispersion correction	-0.019770699	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.60261	-37.91791	3.68470
y	-11.59703	9.33428	-2.26275
z	-6.79386	4.89521	-1.89865
μ [Debye]			12.00362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.61196236	Eh
Final Single Point Energy	-2413.63178891
Nuclear Repulsion	2598.24915203	Eh
Zero point vibrational energy	0.22865358	Eh
Dispersion correction	-0.019770699	Eh


Total enthalpy	-2413.37901934	Eh
Final Gibbs free energy	-2413.4546116	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License