triflumizole_E_CONF52_water

Title:	triflumizole_E_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432764
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF52_water
Cl	-4.428967	1.947428	0.830312
F	-1.896255	-1.136812	-2.422370
F	0.165614	-0.700999	-2.009932
F	-0.752601	-2.455209	-1.173283
O	1.170340	1.510866	0.102440
N	2.811800	-1.660276	0.683847
N	0.629985	-1.085745	0.917218
N	4.812169	-2.582949	0.536726
C	1.782757	-0.720078	0.561626
C	2.218052	0.608785	-0.002406
C	1.239423	2.599251	-0.796113
C	-0.527728	-0.322955	0.855660
C	-0.021215	3.424903	-0.653730
C	-1.374823	-0.375654	-0.256583
C	-0.937832	0.403417	1.971682
C	-2.573513	0.327303	-0.263732
C	2.688696	-2.945450	1.172006
C	0.002349	4.634695	-1.575307
C	4.121053	-1.508621	0.315587
C	-0.969912	-1.165473	-1.459719
C	-2.126718	1.103986	1.967915
C	-2.937567	1.067147	0.844183
C	3.925141	-3.486926	1.073930
H	2.530932	0.448919	-1.043961
H	3.105849	0.956042	0.541895
H	1.339620	2.234274	-1.827003
H	2.124074	3.215252	-0.586230
H	-0.888670	2.798079	-0.876533
H	-0.127271	3.751395	0.383894
H	-0.303786	0.430041	2.847457
H	-3.224223	0.302806	-1.126441
H	1.757333	-3.339516	1.536025
H	0.837152	5.298355	-1.342810
H	0.096549	4.340199	-2.622071
H	-0.914040	5.217010	-1.480679
H	4.513823	-0.599560	-0.109486
H	-2.416065	1.677134	2.838153
H	4.233854	-4.478826	1.361203

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	C22	1.731866
F2	C20	1.336275
F3	C20	1.344578
F4	C20	1.338913
O5	C10	1.386522
O5	C11	1.413065
N6	C19	1.368488
N6	C9	1.399228
N6	C17	1.380263
N7	C9	1.260572
N7	C12	1.387781
N8	C19	1.296428
N8	C23	1.375711
C9	C10	1.507810
C10	H25	1.097741
C10	H24	1.099221
C11	H27	1.098233
C11	H26	1.098172
C11	C13	1.513665
C12	C15	1.393308
C12	C14	1.399082
C13	H29	1.092936
C13	C18	1.521005
C13	H28	1.093173
C14	C16	1.389625
C14	C20	1.495093
C15	H30	1.081529
C15	C21	1.379950
C16	C22	1.381079
C16	H31	1.080875
C17	C23	1.353370
C17	H32	1.074819
C18	H34	1.091474
C18	H35	1.089869
C18	H33	1.091511
C19	H36	1.077658
C21	C22	1.386220
C21	H37	1.081450
C23	H38	1.077820

Solvation input


CPCM Dielectric	-0.02725653Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96605535	Eh
Nuclear Repulsion	2197.94702454	Eh
Electronic Energy	-3777.91307990	Eh
One Electron Energy	-6538.06404006	Eh
Two Electron Energy	2760.15096017	Eh
Potential Energy	-3154.89367529	Eh
Kinetic Energy	1574.92761994	Eh
Virial Ratio	2.00319915
Dispersion correction	-0.020219959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.27532	-19.85632	0.41900
y	22.13990	-20.21805	1.92185
z	2.73378	-2.47549	0.25830
μ [Debye]			5.04263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96605535	Eh
Final Single Point Energy	-1579.98627531
CPCM Dielectric	-0.02725653	Eh
Nuclear Repulsion	2197.94702454	Eh
Dispersion correction	-0.020219959	Eh

Report data

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