triflumizole_E_CONF31_octanol

Title:	triflumizole_E_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211564
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_CONF31_octanol
Cl	-4.453363	2.070445	-0.426953
F	-0.022644	-1.612794	1.650326
F	-2.133350	-1.972315	1.753829
F	-0.995655	-2.751048	0.108358
O	1.412674	1.998072	0.174952
N	2.964719	-1.106044	-1.030676
N	0.762455	-0.632670	-0.883446
N	4.982295	-1.926797	-1.380203
C	1.935363	-0.199958	-0.737475
C	2.419361	1.167825	-0.289857
C	1.075807	1.817848	1.539802
C	-0.426223	0.057902	-0.748202
C	-0.115521	2.690140	1.869603
C	-1.404062	-0.437250	0.124983
C	-0.746827	1.148461	-1.556718
C	-2.638615	0.191431	0.231877
C	2.793262	-2.420226	-1.414549
C	-0.569185	2.491887	3.307148
C	4.313414	-0.872887	-1.032443
C	-1.136666	-1.687365	0.908784
C	-1.980933	1.760483	-1.470937
C	-2.915104	1.289207	-0.560992
C	4.043154	-2.900552	-1.620627
H	2.888683	1.654071	-1.151650
H	3.206776	1.030493	0.462561
H	1.933544	2.083049	2.172946
H	0.840810	0.768966	1.753237
H	0.140992	3.739161	1.699388
H	-0.937306	2.449993	1.190605
H	-0.022263	1.515269	-2.271051
H	-3.390028	-0.173135	0.917750
H	1.820915	-2.873580	-1.489523
H	-0.880160	1.461198	3.488977
H	0.223707	2.728180	4.019231
H	-1.418893	3.133911	3.539742
H	4.745306	0.081780	-0.778583
H	-2.205505	2.607672	-2.104681
H	4.324131	-3.896780	-1.924098

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	1.730474
F2	C20	1.340332
F3	C20	1.337414
F4	C20	1.338651
O5	C11	1.417313
O5	C10	1.385199
N6	C9	1.402331
N6	C17	1.379794
N6	C19	1.368701
N7	C12	1.381353
N7	C9	1.258674
N8	C23	1.374041
N8	C19	1.295787
C9	C10	1.518370
C10	H25	1.097732
C10	H24	1.095165
C11	C13	1.512919
C11	H26	1.098597
C11	H27	1.095870
C12	C14	1.401355
C12	C15	1.394921
C13	C18	1.520411
C13	H28	1.093260
C13	H29	1.092721
C14	C20	1.499544
C14	C16	1.389528
C15	C21	1.380198
C15	H30	1.081579
C16	C22	1.382100
C16	H31	1.080718
C17	C23	1.354773
C17	H32	1.075458
C18	H33	1.091827
C18	H34	1.091593
C18	H35	1.090091
C19	H36	1.078130
C21	C22	1.386642
C21	H37	1.081570
C23	H38	1.078663

Solvation input


CPCM Dielectric	-0.02467225Eh
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	-1579.97681126	Eh
Nuclear Repulsion	2205.20213412	Eh
Electronic Energy	-3785.17894538	Eh
One Electron Energy	-6552.29096657	Eh
Two Electron Energy	2767.11202119	Eh
Potential Energy	-3154.89684917	Eh
Kinetic Energy	1574.92003791	Eh
Virial Ratio	2.00321081
Dispersion correction	-0.021233806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.71305	-19.47113	0.24192
y	18.42308	-16.72138	1.70171
z	6.22635	-6.07819	0.14816
μ [Debye]			4.38508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97681126	Eh
Final Single Point Energy	-1579.99804507
CPCM Dielectric	-0.02467225	Eh
Nuclear Repulsion	2205.20213412	Eh
Dispersion correction	-0.021233806	Eh

Report data

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