fenarimol_CONF9_octanol

Title:	fenarimol_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212656
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_CONF9_octanol
Cl	1.337050	0.156731	-2.156651
Cl	-5.377926	0.101875	-0.152743
O	0.632671	-0.007270	2.352549
N	1.123583	-3.480430	-0.498764
N	3.190157	-2.595891	0.210283
C	0.562135	-0.004251	0.942422
C	-0.931388	0.058314	0.637110
C	1.308023	1.212887	0.377957
C	1.204380	-1.297892	0.444213
C	-1.796358	-0.762414	1.362296
C	-1.476325	0.904143	-0.319722
C	1.713972	1.350246	-0.951650
C	1.597683	2.272434	1.236349
C	0.518858	-2.361681	-0.121620
C	2.574055	-1.485397	0.584984
C	-3.160238	-0.755437	1.125932
C	-2.841856	0.923195	-0.568973
C	2.407239	2.468819	-1.392269
C	2.281460	3.398641	0.807855
C	-3.674297	0.088994	0.154109
C	2.698214	3.494414	-0.509321
C	2.431008	-3.543762	-0.315982
H	-1.414775	-1.430960	2.122578
H	-0.856040	1.583411	-0.886175
H	1.279866	2.219042	2.267913
H	1.541605	-0.162359	2.637742
H	-0.548396	-2.315384	-0.300639
H	3.209129	-0.707418	0.999849
H	-3.811225	-1.402811	1.697632
H	-3.242048	1.591448	-1.319040
H	2.713000	2.538060	-2.427422
H	2.488031	4.197311	1.507678
H	3.239713	4.363706	-0.857679
H	2.927911	-4.454862	-0.627454

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	1.737405
Cl2	C20	1.731091
O3	C6	1.411893
O3	H26	0.965168
N4	C14	1.326472
N4	C22	1.321658
N5	C15	1.324077
N5	C22	1.323526
C6	C8	1.535055
C6	C9	1.527808
C6	C7	1.525694
C7	C10	1.395587
C7	C11	1.388492
C8	C12	1.396967
C8	C13	1.394052
C9	C15	1.389599
C9	C14	1.386274
C10	C16	1.384227
C10	H23	1.081937
C11	C17	1.388223
C11	H24	1.080290
C12	C18	1.387793
C13	C19	1.385460
C13	H25	1.080732
C14	H27	1.083154
C15	H28	1.086593
C16	C20	1.386276
C16	H29	1.081535
C17	C20	1.382641
C17	H30	1.081349
C18	C21	1.384236
C18	H31	1.081585
C19	C21	1.384850
C19	H32	1.081803
C21	H33	1.081778
C22	H34	1.083527

Solvation input


CPCM Dielectric	-0.02423578Eh
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	-1760.24211438	Eh
Nuclear Repulsion	2017.31606411	Eh
Electronic Energy	-3777.55817849	Eh
One Electron Energy	-6421.68021554	Eh
Two Electron Energy	2644.12203705	Eh
Potential Energy	-3515.58754940	Eh
Kinetic Energy	1755.34543501	Eh
Virial Ratio	2.00278958
Dispersion correction	-0.020160377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52009	-11.49114	1.02895
y	5.22461	-3.61499	1.60962
z	7.68813	-7.05119	0.63694
μ [Debye]			5.11862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24211438	Eh
Final Single Point Energy	-1760.26227476
CPCM Dielectric	-0.02423578	Eh
Nuclear Repulsion	2017.31606411	Eh
Dispersion correction	-0.020160377	Eh

Report data

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