fenarimol_CONF8_octanol

Title:	fenarimol_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212657
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_CONF8_octanol
Cl	0.642169	0.555759	-2.236707
Cl	-5.315204	0.244295	0.315652
O	0.860728	-0.321498	2.233879
N	1.390896	-3.293869	-1.208738
N	3.211359	-2.870817	0.226551
C	0.681893	-0.166854	0.842061
C	-0.819354	-0.056160	0.596787
C	1.477003	1.041140	0.324064
C	1.326067	-1.413139	0.247138
C	-1.630971	-1.149450	0.898932
C	-1.431613	1.139613	0.244125
C	1.537561	1.409916	-1.021920
C	2.237567	1.795143	1.215118
C	0.769948	-2.221407	-0.731889
C	2.585808	-1.799937	0.691125
C	-3.009425	-1.069775	0.804558
C	-2.812859	1.241466	0.157236
C	2.306595	2.479110	-1.456371
C	3.010661	2.866890	0.795802
C	-3.591670	0.131265	0.429737
C	3.047193	3.212047	-0.544344
C	2.580036	-3.568169	-0.704832
H	-1.194974	-2.086847	1.220504
H	-0.845226	2.025427	0.040305
H	2.240409	1.537359	2.264294
H	0.342050	0.349021	2.695616
H	-0.207208	-2.013920	-1.149375
H	3.113273	-1.229650	1.447584
H	-3.618941	-1.933689	1.031927
H	-3.268108	2.182366	-0.119706
H	2.326221	2.735906	-2.506961
H	3.585848	3.425976	1.521568
H	3.647554	4.044177	-0.886874
H	3.087904	-4.444352	-1.090737

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	1.734076
Cl2	C20	1.731000
O3	C6	1.411756
O3	H26	0.965310
N4	C14	1.327831
N4	C22	1.320309
N5	C15	1.324359
N5	C22	1.323761
C6	C8	1.536154
C6	C7	1.525174
C6	C9	1.523850
C7	C10	1.394739
C7	C11	1.388922
C8	C12	1.396902
C8	C13	1.393182
C9	C15	1.390570
C9	C14	1.386023
C10	C16	1.383976
C10	H23	1.082689
C11	C17	1.387719
C11	H24	1.081693
C12	C18	1.386844
C13	C19	1.386413
C13	H25	1.080385
C14	H27	1.082672
C15	H28	1.084286
C16	C20	1.386361
C16	H29	1.081459
C17	C20	1.383239
C17	H30	1.081315
C18	C21	1.384729
C18	H31	1.081697
C19	C21	1.384362
C19	H32	1.081736
C21	H33	1.081758
C22	H34	1.083766

Solvation input


CPCM Dielectric	-0.02391823Eh
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	-1760.24379555	Eh
Nuclear Repulsion	2016.81239140	Eh
Electronic Energy	-3777.05618695	Eh
One Electron Energy	-6420.60574268	Eh
Two Electron Energy	2643.54955572	Eh
Potential Energy	-3515.59367948	Eh
Kinetic Energy	1755.34988393	Eh
Virial Ratio	2.00278800
Dispersion correction	-0.020038972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.40167	-14.20003	0.20165
y	3.50684	-1.46318	2.04366
z	7.00940	-6.17229	0.83711
μ [Debye]			5.63682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24379555	Eh
Final Single Point Energy	-1760.26383453
CPCM Dielectric	-0.02391823	Eh
Nuclear Repulsion	2016.8123914	Eh
Dispersion correction	-0.020038972	Eh

Report data

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