fenarimol_CONF1_water

Title:	fenarimol_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437709
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_water
Cl	-0.134378	2.773493	1.241506
Cl	-5.090949	-0.469261	-0.712693
O	0.969351	-0.017756	2.059474
N	1.573646	-3.285766	-1.261831
N	2.749335	-3.358911	0.785062
C	0.775274	-0.136562	0.668340
C	-0.712049	-0.163832	0.316874
C	1.506943	1.004518	-0.052415
C	1.359872	-1.489509	0.290926
C	-1.610442	-0.744769	1.206430
C	-1.188838	0.315175	-0.897712
C	1.162073	2.341660	0.163835
C	2.568052	0.769696	-0.922408
C	1.061857	-2.114476	-0.913336
C	2.236067	-2.177676	1.116411
C	-2.957939	-0.837741	0.898911
C	-2.533284	0.221908	-1.223477
C	1.821134	3.386337	-0.461627
C	3.241716	1.803375	-1.557352
C	-3.409055	-0.352657	-0.318168
C	2.867047	3.115451	-1.330058
C	2.392700	-3.851704	-0.387573
H	-1.270506	-1.135399	2.156219
H	-0.518159	0.772608	-1.613875
H	2.891975	-0.241869	-1.119183
H	0.453449	0.727477	2.389306
H	0.390707	-1.657701	-1.631486
H	2.543087	-1.779703	2.073790
H	-3.644152	-1.287645	1.603170
H	-2.887351	0.599516	-2.172714
H	1.521564	4.407375	-0.269396
H	4.058940	1.573844	-2.227122
H	3.382001	3.930973	-1.818865
H	2.810340	-4.811903	-0.662975

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	1.740299
Cl2	C20	1.731477
O3	C6	1.409622
O3	H26	0.964529
N4	C22	1.324939
N4	C14	1.324876
N5	C15	1.329869
N5	C22	1.321025
C6	C7	1.528529
C6	C9	1.521401
C6	C8	1.535217
C7	C11	1.389962
C7	C10	1.391369
C8	C12	1.397730
C8	C13	1.392114
C9	C15	1.386621
C9	C14	1.389116
C10	C16	1.385265
C10	H23	1.081780
C11	H24	1.082564
C11	C17	1.386491
C12	C18	1.384527
C13	C19	1.387613
C13	H25	1.080236
C14	H27	1.083894
C15	H28	1.081304
C16	H29	1.081334
C16	C20	1.385674
C17	H30	1.081204
C17	C20	1.384444
C18	C21	1.386177
C18	H31	1.081302
C19	C21	1.383323
C19	H32	1.081264
C21	H33	1.081289
C22	H34	1.082706

Solvation input


CPCM Dielectric	-0.02400544Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.23841565	Eh
Nuclear Repulsion	2007.90812828	Eh
Electronic Energy	-3768.14654393	Eh
One Electron Energy	-6402.59864795	Eh
Two Electron Energy	2634.45210402	Eh
Potential Energy	-3515.59394462	Eh
Kinetic Energy	1755.35552897	Eh
Virial Ratio	2.00278171
Dispersion correction	-0.019787099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.08618	-15.53223	0.55395
y	-2.16544	3.86602	1.70058
z	-3.79313	3.25834	-0.53480
μ [Debye]			4.74495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23841565	Eh
Final Single Point Energy	-1760.25820275
CPCM Dielectric	-0.02400544	Eh
Nuclear Repulsion	2007.90812828	Eh
Dispersion correction	-0.019787099	Eh

Report data

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