triflumizole_E_CONF79_octanol

Title:	triflumizole_E_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211507
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_CONF79_octanol
Cl	-4.484078	2.040296	-0.467222
F	-2.226774	-1.994723	1.797371
F	-1.036332	-2.778589	0.193285
F	-0.115434	-1.622826	1.755152
O	1.471959	1.941480	0.309630
N	2.924052	-1.165092	-0.993289
N	0.733840	-0.675123	-0.766834
N	4.910272	-2.009293	-1.452371
C	1.912769	-0.240323	-0.692559
C	2.408015	1.149759	-0.336747
C	1.391741	1.737317	1.711066
C	-0.445962	0.033093	-0.652583
C	0.629760	2.881334	2.343668
C	-1.453687	-0.464186	0.184679
C	-0.737002	1.130342	-1.463293
C	-2.692325	0.160150	0.247996
C	2.725325	-2.496269	-1.297558
C	-0.821424	2.986428	1.902473
C	4.269081	-0.937652	-1.105872
C	-1.205850	-1.709303	0.981388
C	-1.974714	1.740167	-1.419736
C	-2.941833	1.260105	-0.550795
C	3.956959	-2.991591	-1.568508
H	2.698382	1.650693	-1.266548
H	3.318831	1.054915	0.266775
H	2.402674	1.688586	2.136722
H	0.901907	0.782978	1.939668
H	0.674607	2.733473	3.425807
H	1.156502	3.818419	2.142236
H	0.009078	1.499887	-2.153730
H	-3.467429	-0.207973	0.904968
H	1.749977	-2.948819	-1.279239
H	-1.324792	3.805183	2.418440
H	-0.911238	3.170349	0.832481
H	-1.371029	2.071063	2.127838
H	4.719436	0.026823	-0.936925
H	-2.177504	2.590424	-2.056731
H	4.215031	-4.003129	-1.839936

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	1.730376
F2	C20	1.337751
F3	C20	1.339110
F4	C20	1.339849
O5	C11	1.418499
O5	C10	1.385939
N6	C9	1.402972
N6	C17	1.379893
N6	C19	1.368761
N7	C12	1.380781
N7	C9	1.258746
N8	C23	1.373755
N8	C19	1.295995
C9	C10	1.517959
C10	H25	1.096731
C10	H24	1.095344
C11	C13	1.513134
C11	H26	1.097972
C11	H27	1.096795
C12	C14	1.401358
C12	C15	1.394959
C13	C18	1.520405
C13	H29	1.093691
C13	H28	1.093114
C14	C20	1.498828
C14	C16	1.388535
C15	C21	1.380476
C15	H30	1.081620
C16	C22	1.382108
C16	H31	1.080700
C17	C23	1.354873
C17	H32	1.075379
C18	H35	1.091214
C18	H33	1.090853
C18	H34	1.089393
C19	H36	1.077764
C21	C22	1.385943
C21	H37	1.081584
C23	H38	1.078649

Solvation input


CPCM Dielectric	-0.02492669Eh
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	-1579.97586439	Eh
Nuclear Repulsion	2203.19655530	Eh
Electronic Energy	-3783.17241969	Eh
One Electron Energy	-6548.38673381	Eh
Two Electron Energy	2765.21431412	Eh
Potential Energy	-3154.89973486	Eh
Kinetic Energy	1574.92387047	Eh
Virial Ratio	2.00320777
Dispersion correction	-0.021655554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22404	-20.82230	0.40174
y	19.92546	-18.16879	1.75668
z	3.37445	-3.23495	0.13950
μ [Debye]			4.59409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97586439	Eh
Final Single Point Energy	-1579.99751994
CPCM Dielectric	-0.02492669	Eh
Nuclear Repulsion	2203.1965553	Eh
Dispersion correction	-0.021655554	Eh

Report data

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