fenarimol_CONF2_octanol

Title:	fenarimol_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212662
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_CONF2_octanol
Cl	3.344073	0.829026	1.212016
Cl	-5.437695	-0.493769	-0.936691
O	0.338060	0.535006	2.045185
N	2.337245	-2.648281	-0.844741
N	1.513405	-3.333981	1.255607
C	0.343466	0.196441	0.680377
C	-1.120752	0.010444	0.285224
C	1.006237	1.320396	-0.132266
C	1.048171	-1.137855	0.465908
C	-1.457235	-0.626802	-0.906822
C	-2.146447	0.490313	1.091128
C	2.345534	1.672690	0.059490
C	0.294781	2.074934	-1.061613
C	1.772371	-1.460449	-0.671530
C	0.947680	-2.146622	1.415445
C	-2.777461	-0.779470	-1.293779
C	-3.475746	0.333758	0.722263
C	2.950945	2.700012	-0.644437
C	0.882824	3.109261	-1.774784
C	-3.782231	-0.298689	-0.469054
C	2.214973	3.421827	-1.570328
C	2.183293	-3.527238	0.130394
H	-0.691211	-1.012519	-1.566985
H	-1.933337	0.997300	2.020663
H	-0.747904	1.857965	-1.242836
H	1.242939	0.574296	2.376469
H	1.908335	-0.744615	-1.476062
H	0.394183	-1.995548	2.335316
H	-3.013304	-1.273549	-2.226346
H	-4.259657	0.708033	1.366593
H	3.990857	2.938528	-0.467349
H	0.292031	3.667211	-2.488592
H	2.687154	4.223896	-2.121453
H	2.644980	-4.498057	-0.005135

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	1.742746
Cl2	C20	1.731272
O3	C6	1.406185
O3	H26	0.964416
N4	C14	1.326661
N4	C22	1.321800
N5	C15	1.324921
N5	C22	1.323708
C6	C8	1.537182
C6	C7	1.527964
C6	C9	1.524123
C7	C10	1.392938
C7	C11	1.389894
C8	C12	1.398069
C8	C13	1.392546
C9	C15	1.389003
C9	C14	1.386470
C10	C16	1.384211
C10	H23	1.082306
C11	C17	1.388383
C11	H24	1.080040
C12	C18	1.384712
C13	C19	1.387170
C13	H25	1.080328
C14	H27	1.085438
C15	H28	1.084133
C16	C20	1.385960
C16	H29	1.081396
C17	C20	1.383170
C17	H30	1.081554
C18	C21	1.385621
C18	H31	1.081511
C19	C21	1.383518
C19	H32	1.081604
C21	H33	1.081669
C22	H34	1.083519

Solvation input


CPCM Dielectric	-0.02081090Eh
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	-1760.24492971	Eh
Nuclear Repulsion	2001.60815588	Eh
Electronic Energy	-3761.85308559	Eh
One Electron Energy	-6390.00002101	Eh
Two Electron Energy	2628.14693542	Eh
Potential Energy	-3515.59078601	Eh
Kinetic Energy	1755.34585631	Eh
Virial Ratio	2.00279094
Dispersion correction	-0.019713754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13268	-4.66494	0.46774
y	4.46440	-2.73227	1.73213
z	-3.63170	2.98535	-0.64635
μ [Debye]			4.84733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24492971	Eh
Final Single Point Energy	-1760.26464346
CPCM Dielectric	-0.0208109	Eh
Nuclear Repulsion	2001.60815588	Eh
Dispersion correction	-0.019713754	Eh

Report data

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