fenarimol_CONF18_octanol

Title:	fenarimol_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212663
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF18_octanol
Cl	3.216321	0.879021	1.488335
Cl	-5.499780	-0.395903	-0.922889
O	0.372748	0.251363	2.044492
N	2.390314	-2.530335	-1.133676
N	1.819334	-3.360684	0.998274
C	0.323995	0.081043	0.647290
C	-1.140630	-0.076018	0.219717
C	0.988080	1.265623	-0.061319
C	1.097153	-1.190125	0.348521
C	-2.083301	0.822961	0.719733
C	-1.580261	-1.073087	-0.640772
C	2.271746	1.699202	0.289168
C	0.348843	1.951406	-1.091557
C	1.741784	-1.406125	-0.859937
C	1.169686	-2.234803	1.260398
C	-3.418930	0.735416	0.372056
C	-2.918832	-1.179375	-0.997083
C	2.866007	2.787041	-0.332257
C	0.937363	3.033523	-1.728629
C	-3.829382	-0.273336	-0.487103
C	2.195030	3.460860	-1.339945
C	2.399470	-3.453645	-0.187278
H	-1.791912	1.628329	1.382339
H	-0.893173	-1.797410	-1.055256
H	-0.632651	1.635717	-1.415989
H	0.114747	1.151392	2.274046
H	1.736847	-0.652454	-1.640645
H	0.690712	-2.171924	2.229517
H	-4.130033	1.446887	0.769142
H	-3.237093	-1.969200	-1.663591
H	3.855330	3.104066	-0.031041
H	0.407340	3.538061	-2.525194
H	2.663708	4.309381	-1.820175
H	2.931993	-4.372533	-0.402754

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	C12	1.732894
Cl2	C20	1.730654
O3	C6	1.408389
O3	H26	0.964008
N4	C14	1.326413
N4	C22	1.322216
N5	C15	1.326032
N5	C22	1.323153
C6	C7	1.533823
C6	C8	1.531785
C6	C9	1.517532
C7	C10	1.395281
C7	C11	1.388475
C8	C12	1.399511
C8	C13	1.392951
C9	C15	1.388572
C9	C14	1.386570
C10	C16	1.382913
C10	H23	1.082854
C11	C17	1.389254
C11	H24	1.080986
C12	C18	1.386618
C13	C19	1.386793
C13	H25	1.080854
C14	H27	1.085149
C15	H28	1.082849
C16	C20	1.387157
C16	H29	1.081451
C17	C20	1.382059
C17	H30	1.081363
C18	C21	1.385524
C18	H31	1.081664
C19	C21	1.383986
C19	H32	1.081665
C21	H33	1.081789
C22	H34	1.083682

Solvation input


CPCM Dielectric	-0.02480056Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.24235497	Eh
Nuclear Repulsion	1999.62632101	Eh
Electronic Energy	-3759.86867598	Eh
One Electron Energy	-6386.15770308	Eh
Two Electron Energy	2626.28902710	Eh
Potential Energy	-3515.59505412	Eh
Kinetic Energy	1755.35269916	Eh
Virial Ratio	2.00278557
Dispersion correction	-0.019934173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64798	-5.14732	-0.49935
y	4.70780	-2.47523	2.23257
z	-4.39988	3.83193	-0.56795
μ [Debye]			5.99146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24235497	Eh
Final Single Point Energy	-1760.26228914
CPCM Dielectric	-0.02480056	Eh
Nuclear Repulsion	1999.62632101	Eh
Dispersion correction	-0.019934173	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License