ETHIPROLE_1

Title:	ETHIPROLE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285627
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_1
Cl	-0.653039	-2.679674	0.514716
Cl	-0.890393	2.671434	0.003588
S	4.215188	0.532238	-0.753871
F	-5.662263	-1.435835	-0.020075
F	-5.784631	0.647785	0.535146
F	-5.488703	0.097629	-1.530546
O	3.808195	0.761110	-2.161561
N	0.465722	0.059601	0.398436
N	1.046278	0.232388	1.620329
N	1.183184	0.023526	-1.850835
N	3.992853	0.560868	3.427483
C	1.417466	0.112718	-0.553718
C	2.665848	0.278763	0.103641
C	-0.942464	-0.014701	0.239410
C	2.374146	0.338438	1.443500
C	-1.577647	-1.254400	0.271552
C	-1.685649	1.152932	0.044004
C	-3.671997	-0.167620	-0.077138
C	4.828013	-1.161747	-0.631066
C	-2.951058	-1.332827	0.112233
C	-3.055215	1.074833	-0.114562
C	6.143162	-1.274395	-1.385276
C	-5.177468	-0.222652	-0.272536
C	3.262077	0.470148	2.548742
H	4.947989	-1.361335	0.436951
H	4.059170	-1.820486	-1.037979
H	-3.444194	-2.293555	0.141021
H	-3.633708	1.976720	-0.260346
H	1.976637	0.228295	-2.454384
H	0.248344	-0.000081	-2.217518
H	6.011085	-1.031670	-2.438513
H	6.900986	-0.612372	-0.966187
H	6.513069	-2.296047	-1.315906
H	0.536649	0.011603	2.461251

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	1.716227
Cl2	C17	1.714618
S3	C19	1.805608
S3	C13	1.788863
S3	O7	1.483111
F4	C23	1.330630
F5	C23	1.333663
F6	C23	1.334929
N8	C14	1.419083
N8	N9	1.363790
N8	C12	1.347307
N9	C15	1.343781
N9	H34	1.007779
N10	C12	1.321119
N10	H29	1.017728
N10	H30	1.004460
N11	C24	1.146494
C12	C13	1.420616
C13	C15	1.372543
C14	C17	1.397811
C14	C16	1.393321
C15	C24	1.423843
C16	C20	1.384843
C17	C21	1.380925
C18	C23	1.519096
C18	C21	1.387627
C18	C20	1.383229
C19	C22	1.520243
C19	H25	1.093110
C19	H26	1.091162
C20	H27	1.080282
C21	H28	1.081345
C22	H32	1.090049
C22	H31	1.088884
C22	H33	1.088768

Total SCF energy

	Value	Units
Total Energy	-2413.61438411	Eh
Nuclear Repulsion	2596.70164732	Eh
Electronic Energy	-5010.31603143	Eh
One Electron Energy	-8459.91178018	Eh
Two Electron Energy	3449.59574875	Eh
Potential Energy	-4821.03135622	Eh
Kinetic Energy	2407.41697211	Eh
Virial Ratio	2.00257430
Dispersion correction	-0.019725345	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.78153	-39.45187	1.32966
y	-6.07111	5.20332	-0.86779
z	-6.96062	7.15149	0.19087
μ [Debye]			4.06488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.61438411	Eh
Final Single Point Energy	-2413.63505145
Nuclear Repulsion	2596.70164732	Eh
Zero point vibrational energy	0.22829821	Eh
Dispersion correction	-0.019725345	Eh


Total enthalpy	-2413.38213594	Eh
Final Gibbs free energy	-2413.4593533	Eh

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