triflumizole_E_CONF276_octanol

Title:	triflumizole_E_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211574
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_CONF276_octanol
Cl	-4.586676	1.930993	0.429476
F	-2.680691	-2.471884	-1.466652
F	-0.600890	-2.024468	-1.763646
F	-1.233517	-3.097800	-0.010249
O	1.921030	1.658661	-0.200830
N	2.730688	-1.363709	0.287481
N	0.538968	-0.974102	0.734811
N	4.875405	-1.871339	0.332754
C	1.559992	-0.639297	0.072429
C	1.617983	0.496331	-0.920889
C	1.642810	2.844386	-0.921738
C	-0.657340	-0.272590	0.615427
C	1.777375	4.034402	0.003243
C	-1.733656	-0.799008	-0.106920
C	-0.826185	0.936681	1.285667
C	-2.941402	-0.116877	-0.166049
C	2.839947	-2.535214	1.007384
C	1.478233	5.336722	-0.723407
C	3.999864	-1.015478	-0.089719
C	-1.566333	-2.098425	-0.833310
C	-2.029559	1.615430	1.234709
C	-3.079868	1.085385	0.503945
C	4.162462	-2.829595	1.012445
H	0.638741	0.567781	-1.410539
H	2.342307	0.294509	-1.718699
H	0.623910	2.803029	-1.332061
H	2.327441	2.943092	-1.775453
H	1.089645	3.914806	0.844777
H	2.787892	4.064980	0.419213
H	-0.010839	1.339555	1.869777
H	-3.773797	-0.510066	-0.732283
H	1.983583	-3.037238	1.421766
H	2.166914	5.501195	-1.553917
H	0.464422	5.346399	-1.128142
H	1.567949	6.189654	-0.050808
H	4.217539	-0.121536	-0.651481
H	-2.139792	2.552769	1.762801
H	4.644884	-3.682686	1.462956

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	1.729471
F2	C20	1.335061
F3	C20	1.342786
F4	C20	1.336767
O5	C11	1.415294
O5	C10	1.400476
N6	C9	1.393395
N6	C17	1.379356
N6	C19	1.369070
N7	C12	1.391950
N7	C9	1.262273
N8	C23	1.374235
N8	C19	1.295204
C9	C10	1.509866
C10	H24	1.097168
C10	H25	1.096302
C11	C13	1.513220
C11	H26	1.099196
C11	H27	1.098768
C12	C14	1.399056
C12	C15	1.392863
C13	C18	1.521034
C13	H28	1.093369
C13	H29	1.093211
C14	C20	1.498040
C14	C16	1.388326
C15	C21	1.382536
C15	H30	1.080871
C16	C22	1.383293
C16	H31	1.080787
C17	C23	1.354892
C17	H32	1.075686
C18	H34	1.091658
C18	H33	1.091366
C18	H35	1.089923
C19	H36	1.078003
C21	C22	1.384959
C21	H37	1.081498
C23	H38	1.078636

Solvation input


CPCM Dielectric	-0.02255945Eh
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	-1579.97797413	Eh
Nuclear Repulsion	2142.06155086	Eh
Electronic Energy	-3722.03952499	Eh
One Electron Energy	-6425.73539231	Eh
Two Electron Energy	2703.69586732	Eh
Potential Energy	-3154.90664969	Eh
Kinetic Energy	1574.92867556	Eh
Virial Ratio	2.00320605
Dispersion correction	-0.018770586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.44716	-28.98286	-0.53569
y	31.08038	-29.19847	1.88191
z	0.29065	-0.88803	-0.59738
μ [Debye]			5.20008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97797413	Eh
Final Single Point Energy	-1579.99674472
CPCM Dielectric	-0.02255945	Eh
Nuclear Repulsion	2142.06155086	Eh
Dispersion correction	-0.018770586	Eh

Report data

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