triflumizole_E_CONF36_octanol

Title:	triflumizole_E_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432863
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF36_octanol
Cl	-4.470972	2.043848	-0.266009
F	-1.910139	-1.809197	2.000426
F	-0.744541	-2.694216	0.429207
F	0.148903	-1.255315	1.752656
O	1.155042	1.475834	0.503743
N	2.848239	-1.316529	-1.067452
N	0.658661	-0.735644	-1.117842
N	3.850291	-3.037823	-2.011070
C	1.806743	-0.461064	-0.685441
C	2.240521	0.671698	0.207513
C	1.493988	2.625784	1.252252
C	-0.517255	-0.046767	-0.867953
C	0.228524	3.394655	1.565153
C	-1.383029	-0.443543	0.156455
C	-0.924351	0.967990	-1.731022
C	-2.598908	0.202258	0.339718
C	4.186274	-1.223937	-0.737851
C	-0.718341	2.653600	2.496771
C	2.714529	-2.438365	-1.838741
C	-0.976413	-1.547421	1.080417
C	-2.132416	1.612016	-1.552089
C	-2.960754	1.231162	-0.508136
C	4.778028	-2.290358	-1.328803
H	3.032759	1.229787	-0.314535
H	2.702587	0.247678	1.111625
H	2.190399	3.254998	0.681213
H	2.007573	2.341292	2.181586
H	0.524486	4.345330	2.015901
H	-0.278170	3.642174	0.628385
H	-0.276589	1.260156	-2.546684
H	-3.262685	-0.084744	1.143041
H	4.597639	-0.434709	-0.133200
H	-1.648359	3.206799	2.633072
H	-0.978754	1.671585	2.104383
H	-0.271828	2.511598	3.483152
H	1.761039	-2.749370	-2.232299
H	-2.422233	2.408398	-2.224300
H	5.821386	-2.561936	-1.301404

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	1.732005
F2	C20	1.336708
F3	C20	1.339021
F4	C20	1.342970
O5	C10	1.382986
O5	C11	1.413342
N6	C17	1.381140
N6	C9	1.400881
N6	C19	1.367948
N7	C9	1.257162
N7	C12	1.385559
N8	C23	1.372912
N8	C19	1.295763
C9	C10	1.506214
C10	H25	1.100326
C10	H24	1.100745
C11	C13	1.513429
C11	H27	1.099257
C11	H26	1.098628
C12	C15	1.392963
C12	C14	1.398716
C13	H28	1.092955
C13	H29	1.093407
C13	C18	1.521061
C14	C16	1.388887
C14	C20	1.495857
C15	C21	1.380655
C15	H30	1.081786
C16	C22	1.381460
C16	H31	1.080878
C17	H32	1.075967
C17	C23	1.355231
C18	H35	1.092010
C18	H33	1.090661
C18	H34	1.089099
C19	H36	1.077383
C21	C22	1.386013
C21	H37	1.081705
C23	H38	1.078472

Solvation input


CPCM Dielectric	-0.02427381Eh
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	-1579.97658302	Eh
Nuclear Repulsion	2213.07777480	Eh
Electronic Energy	-3793.05435782	Eh
One Electron Energy	-6568.47689309	Eh
Two Electron Energy	2775.42253526	Eh
Potential Energy	-3154.91233548	Eh
Kinetic Energy	1574.93575246	Eh
Virial Ratio	2.00320066
Dispersion correction	-0.021036698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.27797	-19.97528	1.30270
y	21.77187	-19.03542	2.73645
z	3.22770	-2.59503	0.63268
μ [Debye]			7.86950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97658302	Eh
Final Single Point Energy	-1579.99761972
CPCM Dielectric	-0.02427381	Eh
Nuclear Repulsion	2213.0777748	Eh
Dispersion correction	-0.021036698	Eh

Report data

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