triflumizole_E_CONF304_octanol

Title:	triflumizole_E_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211566
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_CONF304_octanol
Cl	-5.337718	0.826364	0.864832
F	-0.610984	-1.892298	-1.783572
F	-1.850764	-0.412195	-2.723123
F	0.013430	0.165248	-1.826165
O	2.192216	1.485504	-0.087642
N	2.488364	-1.112070	0.907325
N	0.222740	-1.139034	0.845932
N	4.637694	-1.524033	1.173741
C	1.268525	-0.436165	0.895634
C	1.342140	1.068248	0.936806
C	2.348830	2.888179	-0.145621
C	-1.058676	-0.603828	0.829189
C	3.345153	3.231542	-1.231887
C	-1.747719	-0.389997	-0.371056
C	-1.721191	-0.369151	2.032008
C	-3.063074	0.054426	-0.356180
C	2.662008	-2.461082	0.670082
C	2.932321	2.758147	-2.617712
C	3.725456	-0.605730	1.207310
C	-1.052738	-0.634252	-1.675640
C	-3.031035	0.073078	2.050203
C	-3.695235	0.281463	0.852942
C	3.987243	-2.686568	0.833046
H	1.701029	1.382830	1.928551
H	0.332375	1.480902	0.830707
H	2.700933	3.271580	0.821807
H	1.382474	3.370307	-0.350174
H	3.459462	4.318500	-1.230467
H	4.324096	2.820843	-0.969317
H	-1.203260	-0.548841	2.964803
H	-3.599507	0.226525	-1.278564
H	1.844549	-3.107679	0.404290
H	2.855177	1.672255	-2.670644
H	1.965197	3.173386	-2.908656
H	3.661194	3.070925	-3.366563
H	3.894130	0.429706	1.451374
H	-3.526547	0.249257	2.995257
H	4.516151	-3.620032	0.722303

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	1.730552
F2	C20	1.337713
F3	C20	1.335431
F4	C20	1.341109
O5	C11	1.412582
O5	C10	1.395072
N6	C9	1.394629
N6	C17	1.380677
N6	C19	1.369952
N7	C12	1.388795
N7	C9	1.261016
N8	C23	1.375008
N8	C19	1.294830
C9	C10	1.506776
C10	H24	1.100600
C10	H25	1.095977
C11	C13	1.513450
C11	H27	1.099151
C11	H26	1.098585
C12	C14	1.400390
C12	C15	1.393116
C13	C18	1.521527
C13	H29	1.093593
C13	H28	1.092953
C14	C20	1.498198
C14	C16	1.388485
C15	C21	1.382602
C15	H30	1.081965
C16	C22	1.383166
C16	H31	1.080819
C17	C23	1.354123
C17	H32	1.075626
C18	H34	1.091971
C18	H35	1.090809
C18	H33	1.089915
C19	H36	1.077101
C21	C22	1.384926
C21	H37	1.081526
C23	H38	1.078593

Solvation input


CPCM Dielectric	-0.02384560Eh
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	-1579.97847925	Eh
Nuclear Repulsion	2158.42834844	Eh
Electronic Energy	-3738.40682769	Eh
One Electron Energy	-6458.98272987	Eh
Two Electron Energy	2720.57590217	Eh
Potential Energy	-3154.90463551	Eh
Kinetic Energy	1574.92615626	Eh
Virial Ratio	2.00320797
Dispersion correction	-0.018573038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.26036	-33.11479	-0.85443
y	17.82671	-16.11829	1.70841
z	4.21549	-2.93477	1.28073
μ [Debye]			5.84557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97847925	Eh
Final Single Point Energy	-1579.99705229
CPCM Dielectric	-0.0238456	Eh
Nuclear Repulsion	2158.42834844	Eh
Dispersion correction	-0.018573038	Eh

Report data

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