triflumizole_E_CONF243_water

Title:	triflumizole_E_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432800
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_CONF243_water
Cl	-5.049515	1.612344	-0.166646
F	-2.506694	-2.552073	1.493843
F	-1.151321	-3.009826	-0.105643
F	-0.464413	-1.896552	1.601050
O	2.235131	1.675244	0.530191
N	2.565702	-0.947645	-0.619503
N	0.330669	-0.674918	-0.941036
N	3.973881	-2.255548	-1.705523
C	1.352935	-0.349717	-0.271629
C	1.400570	0.608415	0.887547
C	2.478365	2.553921	1.614817
C	-0.918645	-0.112474	-0.696291
C	3.444005	3.634521	1.183401
C	-1.870670	-0.775108	0.086641
C	-1.269287	1.088200	-1.306822
C	-3.140762	-0.239892	0.250937
C	3.792667	-0.810546	0.003428
C	2.934484	4.495977	0.037792
C	2.749121	-1.835882	-1.644663
C	-1.503849	-2.058691	0.764888
C	-2.533873	1.624788	-1.145873
C	-3.462952	0.954469	-0.368014
C	4.634843	-1.621024	-0.678342
H	1.772723	0.076272	1.774201
H	0.388199	0.950236	1.126713
H	2.893905	1.995135	2.463443
H	1.534943	3.002000	1.955119
H	3.631729	4.259239	2.059785
H	4.403696	3.182050	0.919801
H	-0.544217	1.602723	-1.922747
H	-3.879787	-0.742504	0.858500
H	3.963869	-0.174038	0.852391
H	2.807091	3.921736	-0.879694
H	1.972369	4.950309	0.282041
H	3.632937	5.304480	-0.178925
H	1.947592	-2.127691	-2.301878
H	-2.786228	2.559869	-1.626441
H	5.683194	-1.784642	-0.489242

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	1.729315
F2	C20	1.334354
F3	C20	1.336697
F4	C20	1.343832
O5	C11	1.416916
O5	C10	1.400828
N6	C17	1.382853
N6	C19	1.368781
N6	C9	1.396187
N7	C12	1.391772
N7	C9	1.264472
N8	C23	1.376442
N8	C19	1.296094
C9	C10	1.504651
C10	H24	1.099013
C10	H25	1.094960
C11	H26	1.097762
C11	C13	1.512044
C11	H27	1.098465
C12	C15	1.391875
C12	C14	1.399435
C13	H29	1.093262
C13	H28	1.092503
C13	C18	1.521229
C14	C16	1.388014
C14	C20	1.497385
C15	H30	1.081584
C15	C21	1.383116
C16	H31	1.080699
C16	C22	1.383259
C17	H32	1.074798
C17	C23	1.353124
C18	H35	1.090174
C18	H34	1.091669
C18	H33	1.089845
C19	H36	1.076816
C21	C22	1.384767
C21	H37	1.081205
C23	H38	1.077761

Solvation input


CPCM Dielectric	-0.02663693Eh
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	-1579.96816059	Eh
Nuclear Repulsion	2132.13631006	Eh
Electronic Energy	-3712.10447064	Eh
One Electron Energy	-6406.04763545	Eh
Two Electron Energy	2693.94316480	Eh
Potential Energy	-3154.89204444	Eh
Kinetic Energy	1574.92388386	Eh
Virial Ratio	2.00320287
Dispersion correction	-0.018148737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.41119	-36.45854	-0.04735
y	30.02550	-27.58067	2.44483
z	1.94355	-0.28484	1.65871
μ [Debye]			7.51047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96816059	Eh
Final Single Point Energy	-1579.98630932
CPCM Dielectric	-0.02663693	Eh
Nuclear Repulsion	2132.13631006	Eh
Dispersion correction	-0.018148737	Eh

Report data

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