fenarimol_CONF15_water

Title:	fenarimol_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437706
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_CONF15_water
Cl	3.206360	0.794185	1.520127
Cl	-5.389131	-0.368164	-1.339128
O	0.261904	0.556133	2.048155
N	1.583419	-3.322606	1.383466
N	2.401858	-2.645148	-0.725894
C	0.276696	0.151132	0.698366
C	-1.154718	-0.016729	0.184078
C	1.009946	1.266658	-0.048035
C	1.022727	-1.168944	0.536608
C	-1.460747	-0.851594	-0.886623
C	-2.186127	0.713268	0.769254
C	2.320562	1.625412	0.283742
C	0.400755	1.979276	-1.076474
C	0.962356	-2.157140	1.506813
C	1.774939	-1.483501	-0.584261
C	-2.757115	-0.960852	-1.364382
C	-3.490117	0.605516	0.311201
C	2.984869	2.647468	-0.376669
C	1.054345	3.003443	-1.746288
C	-3.765449	-0.231940	-0.756249
C	2.349132	3.341086	-1.394165
C	2.274751	-3.506501	0.269470
H	-0.693025	-1.433492	-1.377968
H	-1.990012	1.388725	1.590419
H	-0.609586	1.736338	-1.372439
H	-0.366993	0.015800	2.541351
H	0.400830	-2.020340	2.423362
H	1.885549	-0.779438	-1.401690
H	-2.971470	-1.613035	-2.199638
H	-4.277468	1.175543	0.784648
H	3.998151	2.900157	-0.096176
H	0.545426	3.532252	-2.540366
H	2.871831	4.137404	-1.906217
H	2.784907	-4.455522	0.163274

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	1.733270
Cl2	C20	1.730505
O3	H26	0.964735
O3	C6	1.409317
N4	C22	1.323913
N4	C14	1.326365
N5	C22	1.322435
N5	C15	1.327596
C6	C7	1.530234
C6	C9	1.524903
C6	C8	1.529434
C7	C10	1.391781
C7	C11	1.392527
C8	C12	1.398748
C8	C13	1.391627
C9	C14	1.386172
C9	C15	1.386043
C10	C16	1.385915
C10	H23	1.081398
C11	H24	1.081210
C11	C17	1.386295
C12	C18	1.386378
C13	H25	1.080464
C13	C19	1.387353
C14	H27	1.083553
C15	H28	1.084495
C16	H29	1.081177
C16	C20	1.384874
C17	H30	1.081205
C17	C20	1.384410
C18	H31	1.081327
C18	C21	1.385845
C19	H32	1.081294
C19	C21	1.383643
C21	H33	1.081450
C22	H34	1.082672

Solvation input


CPCM Dielectric	-0.02933003Eh
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	-1760.23638362	Eh
Nuclear Repulsion	2002.31441799	Eh
Electronic Energy	-3762.55080162	Eh
One Electron Energy	-6391.61609816	Eh
Two Electron Energy	2629.06529654	Eh
Potential Energy	-3515.59632508	Eh
Kinetic Energy	1755.35994145	Eh
Virial Ratio	2.00277803
Dispersion correction	-0.019773869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34171	-5.11435	-0.77265
y	3.58614	-2.39144	1.19470
z	-3.41296	2.91088	-0.50208
μ [Debye]			3.83498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23638362	Eh
Final Single Point Energy	-1760.25615749
CPCM Dielectric	-0.02933003	Eh
Nuclear Repulsion	2002.31441799	Eh
Dispersion correction	-0.019773869	Eh

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