triflumizole_E_CONF375_octanol

Title:	triflumizole_E_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211541
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_CONF375_octanol
Cl	-5.302013	1.212990	-0.427430
F	-1.940083	-1.514793	2.373965
F	-0.764067	-2.564223	0.915917
F	-0.032529	-0.731814	1.771876
O	2.223541	1.228259	0.644523
N	2.444247	-0.866306	-1.202908
N	0.176081	-0.837174	-1.172321
N	3.793699	-2.540434	-1.689136
C	1.242609	-0.201190	-0.950881
C	1.355010	1.213519	-0.447969
C	2.408433	2.522376	1.182286
C	-1.086245	-0.299253	-0.953463
C	3.480338	2.470541	2.249342
C	-1.794242	-0.562541	0.225392
C	-1.708028	0.437140	-1.958526
C	-3.090094	-0.091739	0.385718
C	3.711697	-0.329238	-1.318619
C	3.676137	3.830456	2.901533
C	2.567019	-2.209242	-1.439344
C	-1.136953	-1.345203	1.320718
C	-2.998769	0.907840	-1.802100
C	-3.683077	0.638342	-0.628768
C	4.518496	-1.374578	-1.621100
H	0.356592	1.581234	-0.184026
H	1.711318	1.852992	-1.270593
H	1.465152	2.894184	1.606349
H	2.701682	3.226036	0.390172
H	3.205744	1.732887	3.007794
H	4.419198	2.133447	1.802618
H	-1.175975	0.631354	-2.880302
H	-3.642405	-0.286737	1.294203
H	3.928420	0.716157	-1.194533
H	4.469023	3.795876	3.648978
H	3.951374	4.592136	2.169325
H	2.768132	4.168495	3.403792
H	1.719009	-2.873220	-1.400972
H	-3.462571	1.478142	-2.595300
H	5.582713	-1.354699	-1.795064

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	1.729656
F2	C20	1.335331
F3	C20	1.337504
F4	C20	1.341470
O5	C11	1.413546
O5	C10	1.395744
N6	C9	1.396363
N6	C17	1.381398
N6	C19	1.369106
N7	C12	1.389505
N7	C9	1.261346
N8	C23	1.374474
N8	C19	1.294924
C9	C10	1.505641
C10	H25	1.101177
C10	H24	1.096229
C11	C13	1.513366
C11	H27	1.099353
C11	H26	1.099022
C12	C14	1.400100
C12	C15	1.392494
C13	C18	1.520874
C13	H28	1.093062
C13	H29	1.093002
C14	C20	1.498108
C14	C16	1.388017
C15	C21	1.382765
C15	H30	1.081883
C16	C22	1.383412
C16	H31	1.080933
C17	C23	1.354679
C17	H32	1.074810
C18	H34	1.091806
C18	H35	1.091333
C18	H33	1.090201
C19	H36	1.077711
C21	C22	1.384780
C21	H37	1.081445
C23	H38	1.078525

Solvation input


CPCM Dielectric	-0.02522188Eh
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	-1579.97848885	Eh
Nuclear Repulsion	2134.40752838	Eh
Electronic Energy	-3714.38601723	Eh
One Electron Energy	-6410.84651178	Eh
Two Electron Energy	2696.46049454	Eh
Potential Energy	-3154.90418578	Eh
Kinetic Energy	1574.92569693	Eh
Virial Ratio	2.00320827
Dispersion correction	-0.017909087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.89136	-36.09968	-0.20831
y	25.50556	-22.34937	3.15618
z	1.32500	-1.80495	-0.47994
μ [Debye]			8.13186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97848885	Eh
Final Single Point Energy	-1579.99639794
CPCM Dielectric	-0.02522188	Eh
Nuclear Repulsion	2134.40752838	Eh
Dispersion correction	-0.017909087	Eh

Report data

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