triflumizole_E_CONF146_octanol

Title:	triflumizole_E_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211640
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_CONF146_octanol
Cl	-4.679490	1.637868	0.985347
F	-2.122873	-1.371618	-2.321996
F	-0.037681	-0.974108	-2.012584
F	-0.981230	-2.618003	-0.999325
O	1.154241	1.910241	0.530287
N	2.847377	-1.338569	0.706235
N	0.624353	-0.921124	0.748804
N	3.889746	-3.280073	0.773119
C	1.779935	-0.429076	0.679376
C	2.213892	1.018114	0.559173
C	0.710898	2.307835	-0.757627
C	-0.586476	-0.255072	0.788212
C	1.511211	3.474910	-1.308116
C	-1.516050	-0.458091	-0.239193
C	-0.971538	0.501202	1.895239
C	-2.772405	0.134118	-0.182351
C	4.200620	-1.061872	0.684698
C	0.979182	3.922167	-2.661133
C	2.730637	-2.700566	0.760510
C	-1.164370	-1.350714	-1.390150
C	-2.223075	1.078135	1.961958
C	-3.114108	0.902392	0.913464
C	4.816813	-2.268288	0.728981
H	2.863203	1.106529	-0.321352
H	2.838559	1.252283	1.427959
H	-0.336889	2.595699	-0.641766
H	0.735891	1.467564	-1.460648
H	1.468320	4.304456	-0.597607
H	2.565018	3.196070	-1.404314
H	-0.280358	0.633725	2.716331
H	-3.488443	-0.006532	-0.979786
H	4.605089	-0.065615	0.646222
H	-0.064046	4.237247	-2.596701
H	1.551578	4.765340	-3.048162
H	1.036402	3.121353	-3.400728
H	1.770248	-3.188697	0.779169
H	-2.497418	1.666421	2.827048
H	5.877235	-2.465242	0.730614

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	1.731044
F2	C20	1.336975
F3	C20	1.341150
F4	C20	1.338770
O5	C11	1.418928
O5	C10	1.385491
N6	C9	1.402616
N6	C17	1.381409
N6	C19	1.368068
N7	C12	1.382492
N7	C9	1.257896
N8	C23	1.372993
N8	C19	1.295963
C9	C10	1.515627
C10	H24	1.097609
C10	H25	1.095369
C11	C13	1.518421
C11	H27	1.095864
C11	H26	1.092770
C12	C14	1.400316
C12	C15	1.394895
C13	C18	1.521101
C13	H29	1.094310
C13	H28	1.093073
C14	C20	1.498385
C14	C16	1.390097
C15	C21	1.379727
C15	H30	1.081427
C16	C22	1.381237
C16	H31	1.080923
C17	C23	1.355395
C17	H32	1.075920
C18	H33	1.091674
C18	H35	1.091594
C18	H34	1.090124
C19	H36	1.077482
C21	C22	1.387143
C21	H37	1.081538
C23	H38	1.078558

Solvation input


CPCM Dielectric	-0.02528454Eh
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	-1579.97487485	Eh
Nuclear Repulsion	2176.54653663	Eh
Electronic Energy	-3756.52141148	Eh
One Electron Energy	-6495.05784916	Eh
Two Electron Energy	2738.53643767	Eh
Potential Energy	-3154.89547532	Eh
Kinetic Energy	1574.92060046	Eh
Virial Ratio	2.00320922
Dispersion correction	-0.019673022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.91445	-25.87080	1.04365
y	23.69650	-21.08522	2.61128
z	-1.27272	1.49687	0.22415
μ [Debye]			7.17051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97487485	Eh
Final Single Point Energy	-1579.99454787
CPCM Dielectric	-0.02528454	Eh
Nuclear Repulsion	2176.54653663	Eh
Dispersion correction	-0.019673022	Eh

Report data

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