triflumizole_E_CONF238_octanol

Title:	triflumizole_E_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211583
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_CONF238_octanol
Cl	-4.638560	1.932651	0.336151
F	-0.423802	-1.835717	-1.733631
F	-1.146658	-3.012565	-0.083724
F	-2.506669	-2.346913	-1.605765
O	2.452653	1.558386	-0.199536
N	2.728258	-1.260405	0.551013
N	0.511626	-0.888144	0.891806
N	4.048090	-2.765071	1.474106
C	1.556843	-0.556280	0.267410
C	1.670383	0.539362	-0.761112
C	2.386059	2.782648	-0.913247
C	-0.690519	-0.210623	0.718557
C	1.182909	3.626154	-0.528262
C	-1.700834	-0.723880	-0.102518
C	-0.929862	0.966656	1.422481
C	-2.914851	-0.060509	-0.219970
C	3.986602	-1.061411	0.015661
C	1.164351	4.940387	-1.293365
C	2.837512	-2.307356	1.426247
C	-1.449390	-1.980985	-0.877653
C	-2.139415	1.628541	1.310261
C	-3.124807	1.110372	0.486492
C	4.775569	-1.997301	0.596008
H	0.665298	0.882796	-1.021718
H	2.115704	0.141637	-1.683382
H	2.395302	2.597799	-1.995831
H	3.306727	3.322010	-0.676994
H	0.253934	3.082251	-0.723192
H	1.211593	3.819192	0.547505
H	-0.160247	1.364524	2.070894
H	-3.696976	-0.443880	-0.860483
H	4.211235	-0.293988	-0.703437
H	0.315522	5.556076	-0.995311
H	2.069575	5.523920	-1.112867
H	1.087105	4.777472	-2.370335
H	1.990890	-2.674243	1.983261
H	-2.302968	2.544502	1.861428
H	5.829839	-2.159617	0.434736

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	1.729218
F2	C20	1.343738
F3	C20	1.336461
F4	C20	1.334874
O5	C11	1.418674
O5	C10	1.402043
N6	C9	1.395864
N6	C17	1.381894
N6	C19	1.368969
N7	C12	1.390756
N7	C9	1.261936
N8	C23	1.374683
N8	C19	1.295103
C9	C10	1.507044
C10	H25	1.098671
C10	H24	1.093644
C11	C13	1.518975
C11	H26	1.098291
C11	H27	1.092866
C12	C14	1.399405
C12	C15	1.392401
C13	C18	1.520834
C13	H28	1.093994
C13	H29	1.093326
C14	C20	1.498123
C14	C16	1.388414
C15	C21	1.383367
C15	H30	1.082149
C16	C22	1.383522
C16	H31	1.081180
C17	C23	1.354681
C17	H32	1.075407
C18	H34	1.092026
C18	H35	1.091958
C18	H33	1.090147
C19	H36	1.077794
C21	C22	1.384952
C21	H37	1.081443
C23	H38	1.078814

Solvation input


CPCM Dielectric	-0.02323316Eh
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	-1579.97692146	Eh
Nuclear Repulsion	2150.32621862	Eh
Electronic Energy	-3730.30314008	Eh
One Electron Energy	-6442.25608421	Eh
Two Electron Energy	2711.95294413	Eh
Potential Energy	-3154.89399366	Eh
Kinetic Energy	1574.91707220	Eh
Virial Ratio	2.00321277
Dispersion correction	-0.019145875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.22993	-28.36119	-0.13126
y	30.47306	-27.78044	2.69261
z	-2.12559	0.91244	-1.21315
μ [Debye]			7.51407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97692146	Eh
Final Single Point Energy	-1579.99606733
CPCM Dielectric	-0.02323316	Eh
Nuclear Repulsion	2150.32621862	Eh
Dispersion correction	-0.019145875	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License