triflumizole_E_CONF130_octanol

Title:	triflumizole_E_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211645
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_CONF130_octanol
Cl	-5.340007	0.939913	0.795921
F	-0.107274	-0.341927	-1.984178
F	-0.796881	-2.310506	-1.458859
F	-2.036562	-1.017201	-2.640647
O	2.356454	1.972730	0.547461
N	2.520772	-0.828225	1.028170
N	0.266098	-0.884019	0.823665
N	3.949742	-2.487590	0.765778
C	1.288714	-0.168158	1.016435
C	1.313553	1.335228	1.216457
C	2.244601	1.956831	-0.865218
C	-1.028172	-0.386961	0.804479
C	3.421804	2.702098	-1.456116
C	-1.802638	-0.485503	-0.359115
C	-1.622118	0.114508	1.960728
C	-3.125155	-0.067364	-0.360912
C	3.738691	-0.378239	1.503122
C	3.351906	2.734992	-2.975133
C	2.720589	-2.115274	0.602391
C	-1.188379	-1.040355	-1.608512
C	-2.942994	0.525235	1.965212
C	-3.686579	0.434321	0.801149
C	4.594124	-1.415757	1.335457
H	1.431747	1.546436	2.283306
H	0.337758	1.738787	0.920569
H	1.299670	2.425272	-1.172478
H	2.237270	0.926706	-1.245599
H	3.441951	3.722398	-1.063967
H	4.349690	2.219030	-1.138318
H	-1.047569	0.168199	2.876279
H	-3.724819	-0.129197	-1.258102
H	3.892908	0.601068	1.918081
H	3.341859	1.729168	-3.399290
H	2.455581	3.250329	-3.325071
H	4.212751	3.256296	-3.394106
H	1.924001	-2.701807	0.174494
H	-3.382316	0.911090	2.875036
H	5.640899	-1.451579	1.593150

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	1.729010
F2	C20	1.340789
F3	C20	1.337516
F4	C20	1.336134
O5	C11	1.417189
O5	C10	1.393416
N6	C9	1.397781
N6	C17	1.382532
N6	C19	1.370295
N7	C12	1.386568
N7	C9	1.263076
N8	C23	1.374259
N8	C19	1.294655
C9	C10	1.516837
C10	H25	1.096625
C10	H24	1.093959
C11	C13	1.513404
C11	H26	1.098517
C11	H27	1.098135
C12	C14	1.401235
C12	C15	1.393253
C13	C18	1.520980
C13	H29	1.093308
C13	H28	1.093251
C14	C20	1.498722
C14	C16	1.387045
C15	C21	1.383268
C15	H30	1.082231
C16	C22	1.384655
C16	H31	1.080912
C17	C23	1.355109
C17	H32	1.074717
C18	H33	1.091646
C18	H34	1.091525
C18	H35	1.090115
C19	H36	1.077808
C21	C22	1.384278
C21	H37	1.081512
C23	H38	1.078623

Solvation input


CPCM Dielectric	-0.02344790Eh
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	-1579.97883534	Eh
Nuclear Repulsion	2152.06241066	Eh
Electronic Energy	-3732.04124599	Eh
One Electron Energy	-6445.80933286	Eh
Two Electron Energy	2713.76808686	Eh
Potential Energy	-3154.89117006	Eh
Kinetic Energy	1574.91233472	Eh
Virial Ratio	2.00321700
Dispersion correction	-0.019099031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.71623	-35.24589	-0.52965
y	19.23979	-17.01791	2.22188
z	1.50925	-0.44938	1.05987
μ [Debye]			6.40038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97883534	Eh
Final Single Point Energy	-1579.99793437
CPCM Dielectric	-0.0234479	Eh
Nuclear Repulsion	2152.06241066	Eh
Dispersion correction	-0.019099031	Eh

Report data

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