fenarimol_CONF1_octanol

Title:	fenarimol_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437721
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF1_octanol
Cl	-0.141026	2.776359	1.233547
Cl	-5.096141	-0.466638	-0.702401
O	0.971579	-0.026180	2.053448
N	1.586640	-3.285169	-1.265544
N	2.730048	-3.371139	0.793184
C	0.776753	-0.137099	0.664996
C	-0.711576	-0.165025	0.313578
C	1.507794	1.007181	-0.053802
C	1.360867	-1.491345	0.286819
C	-1.608353	-0.745371	1.205146
C	-1.192542	0.313222	-0.899486
C	1.159057	2.344121	0.160083
C	2.572935	0.775836	-0.920089
C	1.073471	-2.114151	-0.921881
C	2.221941	-2.188581	1.122728
C	-2.956712	-0.837769	0.901588
C	-2.538253	0.220813	-1.221328
C	1.816722	3.390041	-0.465053
C	3.245007	1.810826	-1.554556
C	-3.412326	-0.352385	-0.313716
C	2.865614	3.121912	-1.330381
C	2.390858	-3.860668	-0.385266
H	-1.265904	-1.137159	2.153808
H	-0.525014	0.771901	-1.618092
H	2.900971	-0.234953	-1.115074
H	0.489587	0.739404	2.388798
H	0.410207	-1.654992	-1.646577
H	2.519863	-1.794318	2.085361
H	-3.640697	-1.288168	1.608048
H	-2.894558	0.599506	-2.169564
H	1.513043	4.410596	-0.275025
H	4.065626	1.583290	-2.221469
H	3.379087	3.938967	-1.819075
H	2.805467	-4.824295	-0.656760

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	1.740509
Cl2	C20	1.731867
O3	C6	1.406435
O3	H26	0.964829
N4	C22	1.323954
N4	C14	1.323907
N5	C15	1.328614
N5	C22	1.320391
C6	C7	1.529509
C6	C9	1.522560
C6	C8	1.536382
C7	C11	1.389810
C7	C10	1.391368
C8	C12	1.398132
C8	C13	1.392300
C9	C15	1.387923
C9	C14	1.389762
C10	C16	1.385192
C10	H23	1.082002
C11	H24	1.082763
C11	C17	1.386744
C12	C18	1.384654
C13	C19	1.387600
C13	H25	1.080426
C14	H27	1.084403
C15	H28	1.082064
C16	H29	1.081564
C16	C20	1.385693
C17	H30	1.081440
C17	C20	1.384312
C18	C21	1.385951
C18	H31	1.081603
C19	C21	1.383163
C19	H32	1.081647
C21	H33	1.081691
C22	H34	1.083599

Solvation input


CPCM Dielectric	-0.02111087Eh
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	-1760.24529125	Eh
Nuclear Repulsion	2007.06290495	Eh
Electronic Energy	-3767.30819620	Eh
One Electron Energy	-6400.87497378	Eh
Two Electron Energy	2633.56677758	Eh
Potential Energy	-3515.59006859	Eh
Kinetic Energy	1755.34477733	Eh
Virial Ratio	2.00279177
Dispersion correction	-0.019773885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.14092	-15.56523	0.57569
y	-2.15993	3.83352	1.67360
z	-3.78816	3.30870	-0.47946
μ [Debye]			4.66074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24529125	Eh
Final Single Point Energy	-1760.26506514
CPCM Dielectric	-0.02111087	Eh
Nuclear Repulsion	2007.06290495	Eh
Dispersion correction	-0.019773885	Eh

Report data

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