triflumizole_E_CONF43_octanol

Title:	triflumizole_E_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211536
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_CONF43_octanol
Cl	-5.005073	1.571586	-0.551372
F	-0.105803	-1.192530	1.729863
F	-2.125538	-1.881319	1.956478
F	-0.885178	-2.702422	0.410073
O	2.678361	1.838146	0.290994
N	2.720410	-0.641030	-1.155965
N	0.463338	-0.579612	-1.019117
N	4.827814	-1.109765	-1.607814
C	1.540480	0.077417	-0.948471
C	1.684016	1.557218	-0.648227
C	2.429358	1.375125	1.609399
C	-0.796207	-0.020071	-0.881913
C	1.347621	2.145509	2.347233
C	-1.667635	-0.503819	0.104088
C	-1.267428	0.942909	-1.772549
C	-2.957308	-0.004860	0.209066
C	2.802330	-2.014988	-1.273839
C	1.224593	1.661612	3.784661
C	3.984439	-0.155541	-1.371218
C	-1.197022	-1.569139	1.047841
C	-2.556660	1.435091	-1.678229
C	-3.392524	0.961618	-0.681958
C	4.102514	-2.276153	-1.545847
H	0.706082	1.945974	-0.349295
H	1.954829	2.080310	-1.569655
H	3.380106	1.486720	2.134424
H	2.198219	0.301509	1.612498
H	1.590308	3.211132	2.331128
H	0.379233	2.036397	1.851990
H	-0.622541	1.298159	-2.565946
H	-3.629957	-0.362616	0.975646
H	1.946095	-2.653183	-1.145856
H	0.457740	2.220622	4.320969
H	0.950920	0.606103	3.831129
H	2.162097	1.784024	4.330239
H	4.222580	0.894146	-1.353170
H	-2.899283	2.181885	-2.381416
H	4.563349	-3.239501	-1.697354

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	1.728996
F2	C20	1.340801
F3	C20	1.336121
F4	C20	1.337283
O5	C11	1.419360
O5	C10	1.396345
N6	C9	1.396945
N6	C17	1.381436
N6	C19	1.371059
N7	C12	1.385050
N7	C9	1.263690
N8	C23	1.374904
N8	C19	1.295300
C9	C10	1.516760
C10	H24	1.094005
C10	H25	1.093615
C11	C13	1.519225
C11	H27	1.098220
C11	H26	1.091800
C12	C14	1.401997
C12	C15	1.393776
C13	C18	1.521674
C13	H29	1.093136
C13	H28	1.093027
C14	C20	1.499017
C14	C16	1.386808
C15	C21	1.383206
C15	H30	1.082387
C16	C22	1.384708
C16	H31	1.080783
C17	C23	1.353763
C17	H32	1.075551
C18	H35	1.091583
C18	H34	1.091401
C18	H33	1.090038
C19	H36	1.076513
C21	C22	1.383980
C21	H37	1.081464
C23	H38	1.078593

Solvation input


CPCM Dielectric	-0.02313122Eh
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	-1579.97743890	Eh
Nuclear Repulsion	2177.43399141	Eh
Electronic Energy	-3757.41143030	Eh
One Electron Energy	-6496.41970156	Eh
Two Electron Energy	2739.00827126	Eh
Potential Energy	-3154.89286950	Eh
Kinetic Energy	1574.91543060	Eh
Virial Ratio	2.00321415
Dispersion correction	-0.020056069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.99472	-27.07169	-1.07697
y	16.19499	-14.61858	1.57641
z	6.61694	-6.73617	-0.11922
μ [Debye]			4.86219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9774389	Eh
Final Single Point Energy	-1579.99749496
CPCM Dielectric	-0.02313122	Eh
Nuclear Repulsion	2177.43399141	Eh
Dispersion correction	-0.020056069	Eh

Report data

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