triflumizole_E_CONF178_octanol

Title:	triflumizole_E_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432904
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_CONF178_octanol
Cl	-5.164941	1.330000	0.709439
F	-2.376855	-1.882235	-2.204854
F	-0.376760	-1.121631	-2.025181
F	-1.005633	-2.792368	-0.826472
O	2.159329	1.869179	0.326611
N	2.551680	-0.987090	0.567177
N	0.306226	-0.862698	0.844189
N	4.691670	-1.500288	0.433495
C	1.340000	-0.329304	0.357672
C	1.404200	0.958003	-0.425399
C	2.093908	3.201725	-0.157075
C	-0.959190	-0.297192	0.754236
C	2.950719	3.460990	-1.384112
C	-1.856608	-0.672811	-0.252675
C	-1.389751	0.586505	1.740932
C	-3.149698	-0.167524	-0.265260
C	2.731188	-2.123729	1.330297
C	4.441067	3.289265	-1.135947
C	3.779182	-0.663774	0.053744
C	-1.409680	-1.619656	-1.323797
C	-2.676756	1.092028	1.730842
C	-3.550072	0.710327	0.725785
C	4.049838	-2.416049	1.233846
H	0.386327	1.326550	-0.592390
H	1.834039	0.761579	-1.416248
H	2.432479	3.831386	0.669180
H	1.050446	3.472711	-0.363301
H	2.628965	2.830089	-2.218462
H	2.748805	4.488618	-1.698928
H	-0.709772	0.868851	2.533624
H	-3.847601	-0.449702	-1.040979
H	1.920977	-2.599677	1.853584
H	5.015850	3.482066	-2.042572
H	4.795689	3.980746	-0.368776
H	4.691727	2.280457	-0.805181
H	3.938431	0.180870	-0.595591
H	-2.991083	1.777533	2.506222
H	4.578346	-3.235615	1.694835

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	1.729758
F2	C20	1.334405
F3	C20	1.344207
F4	C20	1.336353
O5	C11	1.419123
O5	C10	1.402134
N6	C17	1.380769
N6	C19	1.369273
N6	C9	1.394540
N7	C9	1.260911
N7	C12	1.388944
N8	C19	1.294836
N8	C23	1.375183
C9	C10	1.508138
C10	H25	1.097782
C10	H24	1.095344
C11	H26	1.092612
C11	C13	1.518869
C11	H27	1.097623
C12	C14	1.400114
C12	C15	1.392793
C13	C18	1.520596
C13	H29	1.093571
C13	H28	1.094396
C14	C16	1.388364
C14	C20	1.497853
C15	H30	1.081874
C15	C21	1.382764
C16	C22	1.383146
C16	H31	1.080941
C17	C23	1.354102
C17	H32	1.075545
C18	H35	1.090839
C18	H34	1.091995
C18	H33	1.090650
C19	H36	1.077228
C21	C22	1.385105
C21	H37	1.081634
C23	H38	1.078666

Solvation input


CPCM Dielectric	-0.02265731Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97679616	Eh
Nuclear Repulsion	2138.48127441	Eh
Electronic Energy	-3718.45807056	Eh
One Electron Energy	-6418.69763732	Eh
Two Electron Energy	2700.23956676	Eh
Potential Energy	-3154.89321640	Eh
Kinetic Energy	1574.91642024	Eh
Virial Ratio	2.00321311
Dispersion correction	-0.018782271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.96755	-37.76674	-0.79919
y	25.07228	-23.09186	1.98042
z	2.15014	-2.21985	-0.06971
μ [Debye]			5.43114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97679616	Eh
Final Single Point Energy	-1579.99557843
CPCM Dielectric	-0.02265731	Eh
Nuclear Repulsion	2138.48127441	Eh
Dispersion correction	-0.018782271	Eh

Report data

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