triflumizole_E_CONF219_octanol

Title:	triflumizole_E_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211589
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_CONF219_octanol
Cl	-5.147904	1.359653	0.574428
F	-0.308671	-1.209768	-1.947742
F	-0.948391	-2.822588	-0.676928
F	-2.301583	-1.991773	-2.121633
O	2.214853	1.922583	0.316374
N	2.579451	-0.916736	0.697706
N	0.323872	-0.810360	0.912635
N	3.960891	-2.467418	1.439449
C	1.366844	-0.272449	0.450117
C	1.431246	0.988242	-0.374062
C	2.081155	3.248812	-0.167033
C	-0.941885	-0.254800	0.777431
C	2.560147	3.457690	-1.593293
C	-1.820499	-0.682690	-0.224982
C	-1.390766	0.676884	1.710051
C	-3.112864	-0.180195	-0.287763
C	3.841010	-0.565306	0.258256
C	4.004310	3.044394	-1.828603
C	2.725918	-2.080560	1.406354
C	-1.350236	-1.678964	-1.239560
C	-2.678601	1.177448	1.652013
C	-3.532844	0.744041	0.651919
C	4.667995	-1.530962	0.724063
H	0.413355	1.359781	-0.536321
H	1.841849	0.743225	-1.362645
H	2.671522	3.863141	0.515965
H	1.036093	3.574195	-0.077057
H	1.902734	2.944811	-2.301786
H	2.442858	4.523780	-1.805939
H	-0.724834	1.000776	2.498834
H	-3.794900	-0.500475	-1.062601
H	4.045142	0.316799	-0.320229
H	4.150588	1.969539	-1.713986
H	4.322304	3.298062	-2.840438
H	4.682933	3.544646	-1.135006
H	1.886609	-2.579962	1.861297
H	-3.008608	1.898785	2.387256
H	5.735295	-1.603660	0.587427

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	1.730145
F2	C20	1.344070
F3	C20	1.336379
F4	C20	1.334527
O5	C11	1.417900
O5	C10	1.401333
N6	C9	1.395286
N6	C17	1.381358
N6	C19	1.370446
N7	C12	1.388909
N7	C9	1.261373
N8	C23	1.374308
N8	C19	1.294570
C9	C10	1.507568
C10	H25	1.098146
C10	H24	1.095660
C11	C13	1.518974
C11	H27	1.098237
C11	H26	1.091980
C12	C14	1.399959
C12	C15	1.392591
C13	C18	1.520458
C13	H28	1.094166
C13	H29	1.093400
C14	C20	1.497691
C14	C16	1.388038
C15	C21	1.382914
C15	H30	1.081920
C16	C22	1.383328
C16	H31	1.080799
C17	C23	1.354021
C17	H32	1.074441
C18	H35	1.091723
C18	H33	1.090801
C18	H34	1.090540
C19	H36	1.077411
C21	C22	1.384832
C21	H37	1.081579
C23	H38	1.078464

Solvation input


CPCM Dielectric	-0.02275300Eh
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	-1579.97630585	Eh
Nuclear Repulsion	2143.48523158	Eh
Electronic Energy	-3723.46153743	Eh
One Electron Energy	-6428.60813591	Eh
Two Electron Energy	2705.14659849	Eh
Potential Energy	-3154.90196439	Eh
Kinetic Energy	1574.92565854	Eh
Virial Ratio	2.00320691
Dispersion correction	-0.018964643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.07016	-36.35490	-0.28474
y	26.50936	-23.67949	2.82987
z	-1.20292	0.43441	-0.76850
μ [Debye]			7.48853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97630585	Eh
Final Single Point Energy	-1579.99527049
CPCM Dielectric	-0.022753	Eh
Nuclear Repulsion	2143.48523158	Eh
Dispersion correction	-0.018964643	Eh

Report data

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