triflumizole_E_CONF173_octanol

Title:	triflumizole_E_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211618
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_CONF173_octanol
Cl	-4.770355	1.854224	-0.289550
F	-1.305806	-3.076541	-0.382412
F	-0.651434	-2.221336	1.480550
F	-2.731250	-2.654469	1.165172
O	2.365908	1.764281	0.016337
N	2.700769	-1.115723	-0.571864
N	0.460228	-0.821616	-0.763262
N	4.827795	-1.689579	-0.661074
C	1.539031	-0.415726	-0.248328
C	1.699670	0.741019	0.704724
C	2.776458	2.842727	0.839144
C	-0.747652	-0.159574	-0.595930
C	1.637582	3.725815	1.319867
C	-1.827624	-0.814258	0.008787
C	-0.941587	1.121890	-1.107624
C	-3.061617	-0.189640	0.109096
C	2.772111	-2.232720	-1.379821
C	2.171335	4.916737	2.102574
C	3.981605	-0.839497	-0.173127
C	-1.630602	-2.191422	0.565619
C	-2.173480	1.744778	-1.017561
C	-3.226268	1.084103	-0.408246
C	4.084446	-2.565731	-1.416082
H	2.258661	0.408454	1.590470
H	0.710802	1.044918	1.059556
H	3.466994	3.428955	0.228872
H	3.346784	2.465347	1.699650
H	1.060356	4.072418	0.458411
H	0.950825	3.159053	1.954797
H	-0.120101	1.632453	-1.593163
H	-3.897098	-0.684138	0.584270
H	1.900288	-2.673591	-1.829837
H	2.736956	4.598359	2.980510
H	2.831982	5.534250	1.491116
H	1.358540	5.553360	2.452299
H	4.233062	-0.008503	0.464776
H	-2.303564	2.739257	-1.422215
H	4.540936	-3.390034	-1.940927

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	1.729561
F2	C20	1.337046
F3	C20	1.340434
F4	C20	1.336152
O5	C11	1.417254
O5	C10	1.401719
N6	C9	1.394384
N6	C17	1.380423
N6	C19	1.369610
N7	C12	1.387542
N7	C9	1.262426
N8	C23	1.374863
N8	C19	1.294901
C9	C10	1.507373
C10	H24	1.098916
C10	H25	1.093673
C11	C13	1.519203
C11	H27	1.099162
C11	H26	1.092216
C12	C14	1.400226
C12	C15	1.393410
C13	C18	1.521781
C13	H29	1.093613
C13	H28	1.093357
C14	C20	1.498486
C14	C16	1.386704
C15	C21	1.383351
C15	H30	1.082249
C16	C22	1.384620
C16	H31	1.080901
C17	C23	1.354413
C17	H32	1.075619
C18	H33	1.091817
C18	H34	1.091631
C18	H35	1.090061
C19	H36	1.077359
C21	C22	1.384239
C21	H37	1.081506
C23	H38	1.078574

Solvation input


CPCM Dielectric	-0.02314935Eh
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	-1579.97838280	Eh
Nuclear Repulsion	2123.74815173	Eh
Electronic Energy	-3703.72653453	Eh
One Electron Energy	-6389.18641513	Eh
Two Electron Energy	2685.45988060	Eh
Potential Energy	-3154.90272437	Eh
Kinetic Energy	1574.92434157	Eh
Virial Ratio	2.00320907
Dispersion correction	-0.018200796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.48809	-32.84857	-0.36048
y	30.99953	-28.90612	2.09341
z	5.81214	-4.99210	0.82003
μ [Debye]			5.78770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9783828	Eh
Final Single Point Energy	-1579.99658359
CPCM Dielectric	-0.02314935	Eh
Nuclear Repulsion	2123.74815173	Eh
Dispersion correction	-0.018200796	Eh

Report data

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