triflumizole_E_CONF61_octanol

Title:	triflumizole_E_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211526
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_CONF61_octanol
Cl	-5.319630	1.188810	-0.546730
F	-0.815973	-2.682422	0.523316
F	-0.189722	-1.041567	1.766121
F	-2.128646	-1.921531	2.040722
O	2.350181	2.019019	0.272315
N	2.547595	-0.408548	-1.196262
N	0.292168	-0.546418	-1.055262
N	4.671604	-0.676727	-1.726165
C	1.310655	0.194909	-0.961618
C	1.322503	1.669094	-0.601794
C	2.209381	1.495544	1.581649
C	-1.005101	-0.082833	-0.898164
C	3.369921	1.977296	2.425052
C	-1.816277	-0.587800	0.126612
C	-1.564657	0.804090	-1.815814
C	-3.139662	-0.187145	0.237598
C	2.758825	-1.769765	-1.302892
C	3.276727	1.455357	3.850466
C	3.749049	0.194666	-1.467667
C	-1.239943	-1.558700	1.111740
C	-2.886302	1.198394	-1.714777
C	-3.665527	0.701828	-0.684315
C	4.067926	-1.907344	-1.618868
H	0.339437	1.930382	-0.192370
H	1.453024	2.258610	-1.513466
H	2.200515	0.397559	1.565785
H	1.255276	1.822453	2.017030
H	4.307080	1.645533	1.970145
H	3.386932	3.070274	2.430638
H	-0.961111	1.176218	-2.633536
H	-3.767645	-0.562191	1.033285
H	1.974879	-2.486549	-1.133705
H	3.265051	0.364117	3.879560
H	4.128961	1.787323	4.443580
H	2.373089	1.809282	4.349993
H	3.884177	1.262683	-1.472881
H	-3.298439	1.887530	-2.439109
H	4.615585	-2.823218	-1.775880

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	1.729780
F2	C20	1.337440
F3	C20	1.341121
F4	C20	1.335832
O5	C11	1.417112
O5	C10	1.393785
N6	C9	1.396151
N6	C17	1.381629
N6	C19	1.371503
N7	C12	1.386542
N7	C9	1.263191
N8	C23	1.374903
N8	C19	1.295089
C9	C10	1.517510
C10	H24	1.096503
C10	H25	1.093486
C11	C13	1.513363
C11	H27	1.098518
C11	H26	1.098135
C12	C14	1.401130
C12	C15	1.393491
C13	C18	1.520826
C13	H28	1.093286
C13	H29	1.093125
C14	C20	1.498427
C14	C16	1.387152
C15	C21	1.382906
C15	H30	1.082320
C16	C22	1.384460
C16	H31	1.080805
C17	C23	1.353704
C17	H32	1.075628
C18	H33	1.091690
C18	H35	1.091491
C18	H34	1.090086
C19	H36	1.076544
C21	C22	1.384060
C21	H37	1.081398
C23	H38	1.078614

Solvation input


CPCM Dielectric	-0.02310745Eh
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	-1579.97953553	Eh
Nuclear Repulsion	2150.25537956	Eh
Electronic Energy	-3730.23491509	Eh
One Electron Energy	-6442.15451803	Eh
Two Electron Energy	2711.91960294	Eh
Potential Energy	-3154.89789142	Eh
Kinetic Energy	1574.91835588	Eh
Virial Ratio	2.00321361
Dispersion correction	-0.019009543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.69082	-34.72370	-1.03288
y	16.32430	-14.92548	1.39882
z	6.54383	-6.59936	-0.05553
μ [Debye]			4.42201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97953553	Eh
Final Single Point Energy	-1579.99854508
CPCM Dielectric	-0.02310745	Eh
Nuclear Repulsion	2150.25537956	Eh
Dispersion correction	-0.019009543	Eh

Report data

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