triflumizole_E_CONF305_water

Title:	triflumizole_E_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211398
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF305_water
Cl	-5.268123	1.262069	-0.434691
F	0.008121	-0.816566	1.619721
F	-1.893065	-1.690782	2.104189
F	-0.678376	-2.558222	0.561947
O	2.170193	1.251189	0.812425
N	2.523250	-0.603247	-1.275763
N	0.254624	-0.607099	-1.314906
N	4.686893	-0.888212	-1.602530
C	1.306160	0.016983	-0.994641
C	1.389401	1.369399	-0.340831
C	2.389390	2.493864	1.451879
C	-1.018326	-0.109646	-1.059866
C	3.190431	2.269867	2.715258
C	-1.736083	-0.510845	0.073199
C	-1.639653	0.722622	-1.986991
C	-3.042891	-0.083796	0.265075
C	2.691713	-1.918104	-1.663517
C	2.481090	1.400012	3.742515
C	3.769902	-0.038862	-1.258745
C	-1.079014	-1.395100	1.087951
C	-2.941299	1.150702	-1.799305
C	-3.636044	0.740838	-0.673741
C	4.023187	-2.068593	-1.851663
H	0.378907	1.727010	-0.115420
H	1.817476	2.082227	-1.061103
H	1.429600	2.970589	1.693824
H	2.925613	3.174787	0.777792
H	4.162343	1.839837	2.458884
H	3.395584	3.253858	3.143158
H	-1.096500	1.031070	-2.870021
H	-3.601852	-0.386102	1.139177
H	1.867877	-2.603375	-1.751990
H	1.527104	1.839633	4.039605
H	2.278180	0.400062	3.359623
H	3.086023	1.290216	4.642904
H	3.947678	0.993392	-1.009463
H	-3.405315	1.798602	-2.530057
H	4.548454	-2.961030	-2.150794

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	1.729887
F2	C20	1.341396
F3	C20	1.335233
F4	C20	1.337925
O5	C11	1.414634
O5	C10	1.397716
N6	C9	1.394641
N6	C17	1.381152
N6	C19	1.368562
N7	C12	1.390290
N7	C9	1.264032
N8	C23	1.376907
N8	C19	1.296324
C9	C10	1.504469
C10	H25	1.100074
C10	H24	1.095351
C11	C13	1.512603
C11	H26	1.098636
C11	H27	1.097991
C12	C14	1.399990
C12	C15	1.392221
C13	C18	1.521535
C13	H28	1.093282
C13	H29	1.092440
C14	C20	1.497788
C14	C16	1.388141
C15	C21	1.383026
C15	H30	1.081618
C16	C22	1.383195
C16	H31	1.080685
C17	C23	1.353096
C17	H32	1.075235
C18	H33	1.091613
C18	H35	1.090275
C18	H34	1.089807
C19	H36	1.076705
C21	C22	1.384758
C21	H37	1.081242
C23	H38	1.077882

Solvation input


CPCM Dielectric	-0.02840772Eh
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	-1579.96824287	Eh
Nuclear Repulsion	2160.01815889	Eh
Electronic Energy	-3739.98640176	Eh
One Electron Energy	-6462.22465741	Eh
Two Electron Energy	2722.23825565	Eh
Potential Energy	-3154.89618687	Eh
Kinetic Energy	1574.92794400	Eh
Virial Ratio	2.00320034
Dispersion correction	-0.018573269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.31040	-32.14300	-0.83261
y	18.31800	-16.01837	2.29962
z	5.68942	-6.13037	-0.44095
μ [Debye]			6.31674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96824287	Eh
Final Single Point Energy	-1579.98681614
CPCM Dielectric	-0.02840772	Eh
Nuclear Repulsion	2160.01815889	Eh
Dispersion correction	-0.018573269	Eh

Report data

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