triflumizole_E_CONF192_water

Title:	triflumizole_E_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211445
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_CONF192_water
Cl	-5.038700	1.527073	-0.306893
F	-0.133084	-1.511886	1.586387
F	-2.158861	-2.189416	1.789452
F	-0.965829	-2.867389	0.140022
O	2.658807	1.670476	0.435583
N	2.658501	-0.680033	-1.140293
N	0.396853	-0.619543	-1.074585
N	4.770755	-1.114007	-1.604766
C	1.473967	0.025022	-0.912962
C	1.617003	1.467241	-0.471059
C	2.486342	1.071992	1.717011
C	-0.856826	-0.061977	-0.866472
C	2.613907	2.112766	2.809232
C	-1.718245	-0.637598	0.076376
C	-1.325338	0.995377	-1.641980
C	-3.000640	-0.140703	0.253140
C	2.781891	-2.055282	-1.155605
C	1.500499	3.147893	2.787360
C	3.897296	-0.172789	-1.418807
C	-1.245627	-1.799611	0.895944
C	-2.607678	1.487560	-1.477021
C	-3.435546	0.918314	-0.525394
C	4.084393	-2.294834	-1.434917
H	0.655743	1.800043	-0.065151
H	1.818329	2.086846	-1.348899
H	3.244730	0.294394	1.843314
H	1.509163	0.582725	1.793064
H	2.609777	1.583339	3.764941
H	3.589271	2.600402	2.734949
H	-0.683391	1.429178	-2.397376
H	-3.666757	-0.570793	0.987255
H	1.952620	-2.708536	-0.949787
H	1.617395	3.866320	3.598911
H	1.488667	3.713081	1.854777
H	0.522152	2.677951	2.904318
H	4.097831	0.881746	-1.503099
H	-2.950118	2.310111	-2.089060
H	4.573294	-3.251850	-1.517482

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	1.728708
F2	C20	1.340615
F3	C20	1.335777
F4	C20	1.337855
O5	C11	1.424775
O5	C10	1.395944
N6	C9	1.397105
N6	C17	1.380858
N6	C19	1.367289
N7	C12	1.387769
N7	C9	1.265607
N8	C23	1.376333
N8	C19	1.297460
C9	C10	1.515168
C10	H24	1.095235
C10	H25	1.093181
C11	C13	1.514077
C11	H27	1.095466
C11	H26	1.093510
C12	C14	1.400837
C12	C15	1.392449
C13	C18	1.520409
C13	H29	1.092997
C13	H28	1.092561
C14	C20	1.498444
C14	C16	1.386610
C15	C21	1.383420
C15	H30	1.082082
C16	C22	1.384477
C16	H31	1.080562
C17	C23	1.353481
C17	H32	1.075543
C18	H35	1.091644
C18	H34	1.090545
C18	H33	1.090145
C19	H36	1.076737
C21	C22	1.383835
C21	H37	1.080947
C23	H38	1.077832

Solvation input


CPCM Dielectric	-0.02745259Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96597612	Eh
Nuclear Repulsion	2162.65901402	Eh
Electronic Energy	-3742.62499014	Eh
One Electron Energy	-6466.89827273	Eh
Two Electron Energy	2724.27328260	Eh
Potential Energy	-3154.89696726	Eh
Kinetic Energy	1574.93099114	Eh
Virial Ratio	2.00319696
Dispersion correction	-0.019612632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.76827	-29.86197	-1.09371
y	20.60548	-18.94421	1.66127
z	6.07913	-5.98827	0.09086
μ [Debye]			5.06083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96597612	Eh
Final Single Point Energy	-1579.98558875
CPCM Dielectric	-0.02745259	Eh
Nuclear Repulsion	2162.65901402	Eh
Dispersion correction	-0.019612632	Eh

Report data

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