ETHIPROLE_5

Title:	ETHIPROLE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285623
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_5
Cl	-0.753838	-2.641618	0.358194
Cl	-0.940605	2.720083	-0.074233
S	4.022023	0.104700	-1.026002
F	-5.770180	-1.256799	0.391094
F	-5.839957	0.895131	0.550146
F	-5.640979	-0.037591	-1.385662
N	0.403337	0.087919	0.241290
N	1.000621	0.195005	1.456383
N	0.890102	-0.060395	-2.059652
N	4.180647	0.543773	2.896329
C	1.277579	0.046058	-0.785820
C	2.549331	0.095949	-0.191353
C	-1.011917	0.033116	0.146048
C	2.274968	0.198647	1.210296
C	-1.666061	-1.194673	0.205014
C	-1.750362	1.208070	0.012265
C	-3.763863	-0.074316	0.014637
C	5.038549	-1.148807	-0.230186
C	-3.047386	-1.251579	0.139805
C	-3.130244	1.156328	-0.053168
C	6.432571	-1.181408	-0.833153
C	-5.275415	-0.122059	-0.101229
C	3.270170	0.377407	2.217021
H	5.044770	-0.954988	0.842755
H	4.481721	-2.070354	-0.412538
H	-3.551204	-2.205627	0.194753
H	-3.700295	2.069819	-0.147197
H	1.551317	0.022166	-2.808574
H	-0.085844	-0.016779	-2.294428
H	6.406005	-1.370928	-1.905660
H	6.972163	-0.253557	-0.652909
H	6.990525	-1.988602	-0.361308
O	4.779669	1.469083	-0.695488
H	4.908924	1.614266	0.253604

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	C15	1.717342
Cl2	C16	1.717373
S3	C18	1.799424
S3	C12	1.692790
S3	O33	1.595245
F4	C22	1.332220
F5	C22	1.333294
F6	C22	1.338111
N7	C13	1.419513
N7	N8	1.358185
N7	C11	1.349447
N8	C14	1.297895
N9	C11	1.335709
N9	H29	1.004735
N9	H28	1.002450
N10	C23	1.148088
C11	C12	1.404718
C12	C14	1.431936
C13	C16	1.394172
C13	C15	1.392425
C14	C23	1.426842
C15	C19	1.384034
C16	C20	1.382401
C17	C22	1.516738
C17	C20	1.385841
C17	C19	1.383819
C18	C21	1.519187
C18	H25	1.092043
C18	H24	1.090324
C19	H26	1.080305
C20	H27	1.080863
C21	H30	1.089447
C21	H32	1.088812
C21	H31	1.088373
O33	H34	0.968793

Total SCF energy

	Value	Units
Total Energy	-2413.62033166	Eh
Nuclear Repulsion	2587.51583467	Eh
Electronic Energy	-5001.13616633	Eh
One Electron Energy	-8442.81792531	Eh
Two Electron Energy	3441.68175898	Eh
Potential Energy	-4821.04568602	Eh
Kinetic Energy	2407.42535435	Eh
Virial Ratio	2.00257328
Dispersion correction	-0.019673428	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	45.94585	-41.41585	4.53000
y	-4.60051	3.94426	-0.65625
z	-6.84348	4.50462	-2.33886
μ [Debye]			13.06539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.62033166	Eh
Final Single Point Energy	-2413.64003636
Nuclear Repulsion	2587.51583467	Eh
Zero point vibrational energy	0.22762387	Eh
Dispersion correction	-0.019673428	Eh


Total enthalpy	-2413.38762199	Eh
Final Gibbs free energy	-2413.46450169	Eh

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