triflumizole_E_CONF125_octanol

Title:	triflumizole_E_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211650
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_CONF125_octanol
Cl	-4.714973	1.573197	0.969326
F	-1.949170	-1.237253	-2.350220
F	0.094637	-0.732940	-1.933462
F	-0.772007	-2.500569	-1.073511
O	0.945931	1.703118	0.139420
N	2.830409	-1.343878	0.675464
N	0.614979	-0.946000	0.933276
N	3.960487	-3.197372	1.056794
C	1.730430	-0.479959	0.588727
C	2.067167	0.893190	0.068092
C	1.194190	3.070729	-0.124042
C	-0.608633	-0.297495	0.904765
C	1.412079	3.390757	-1.592877
C	-1.469678	-0.435468	-0.188958
C	-1.062269	0.385554	2.030922
C	-2.731514	0.145671	-0.168773
C	4.145515	-1.079302	0.346702
C	0.237238	3.001630	-2.475906
C	2.788999	-2.644763	1.096106
C	-1.028375	-1.223050	-1.382158
C	-2.316541	0.960976	2.055976
C	-3.142922	0.845754	0.948646
C	4.816755	-2.231414	0.588752
H	2.456461	0.782447	-0.954225
H	2.892753	1.295724	0.673836
H	2.050352	3.420866	0.468649
H	0.311689	3.601086	0.240912
H	1.585081	4.468668	-1.658756
H	2.331017	2.922082	-1.958068
H	-0.415509	0.471183	2.893758
H	-3.396629	0.054850	-1.016070
H	4.487822	-0.127931	-0.021302
H	-0.683245	3.488868	-2.147578
H	0.411033	3.293741	-3.512307
H	0.059793	1.926825	-2.464810
H	1.871303	-3.111918	1.413272
H	-2.643763	1.499144	2.935382
H	5.870025	-2.419558	0.452648

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	1.732324
F2	C20	1.336117
F3	C20	1.343614
F4	C20	1.339045
O5	C11	1.414710
O5	C10	1.385006
N6	C9	1.401368
N6	C17	1.381155
N6	C19	1.367829
N7	C12	1.385135
N7	C9	1.257036
N8	C23	1.373074
N8	C19	1.295881
C9	C10	1.506649
C10	H25	1.100251
C10	H24	1.099521
C11	C13	1.519003
C11	H26	1.098586
C11	H27	1.092373
C12	C14	1.398808
C12	C15	1.393044
C13	C18	1.520333
C13	H29	1.094289
C13	H28	1.093692
C14	C20	1.496249
C14	C16	1.389374
C15	C21	1.380194
C15	H30	1.081719
C16	C22	1.381303
C16	H31	1.080990
C17	C23	1.355180
C17	H32	1.075968
C18	H33	1.092011
C18	H34	1.090716
C18	H35	1.089411
C19	H36	1.077494
C21	C22	1.386492
C21	H37	1.081690
C23	H38	1.078564

Solvation input


CPCM Dielectric	-0.02431967Eh
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	-1579.97465598	Eh
Nuclear Repulsion	2196.74411740	Eh
Electronic Energy	-3776.71877339	Eh
One Electron Energy	-6535.78330448	Eh
Two Electron Energy	2759.06453109	Eh
Potential Energy	-3154.90431473	Eh
Kinetic Energy	1574.92965875	Eh
Virial Ratio	2.00320332
Dispersion correction	-0.019878052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.18516	-23.98898	1.19619
y	22.41306	-19.49860	2.91446
z	-0.68311	0.80275	0.11964
μ [Debye]			8.01341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97465598	Eh
Final Single Point Energy	-1579.99453403
CPCM Dielectric	-0.02431967	Eh
Nuclear Repulsion	2196.7441174	Eh
Dispersion correction	-0.019878052	Eh

Report data

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