fenarimol_CONF7_water

Title:	fenarimol_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437699
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_CONF7_water
Cl	3.333504	0.624062	1.274662
Cl	-5.348387	-0.663313	-1.259861
O	0.320115	0.545299	2.081515
N	1.382766	-3.288227	1.348846
N	2.165849	-2.665959	-0.791553
C	0.296621	0.261283	0.704875
C	-1.139870	0.074071	0.201489
C	1.045136	1.374169	-0.034250
C	0.958299	-1.096031	0.528408
C	-1.387482	-0.273267	-1.126228
C	-2.218825	0.177480	1.067596
C	2.407028	1.608291	0.187679
C	0.384335	2.267043	-0.874026
C	0.854737	-2.079799	1.500616
C	1.639076	-1.460434	-0.621897
C	-2.673260	-0.493741	-1.584565
C	-3.517429	-0.045801	0.624715
C	3.081961	2.643337	-0.440017
C	1.043813	3.314993	-1.498915
C	-3.734759	-0.378826	-0.698416
C	2.399585	3.498037	-1.291191
C	2.013289	-3.518856	0.208308
H	-0.575847	-0.371639	-1.835761
H	-2.078273	0.424092	2.110121
H	-0.675794	2.155455	-1.049344
H	-0.018398	1.438719	2.220294
H	0.333289	-1.902144	2.432304
H	1.779350	-0.760023	-1.438093
H	-2.839562	-0.754803	-2.620152
H	-4.342909	0.038628	1.317692
H	4.137669	2.787431	-0.257087
H	0.490796	3.983148	-2.144236
H	2.931035	4.304833	-1.776984
H	2.444486	-4.503781	0.079948

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	1.734531
Cl2	C20	1.732036
O3	H26	0.965427
O3	C6	1.405829
N4	C22	1.323471
N4	C14	1.327459
N5	C22	1.323038
N5	C15	1.326485
C6	C7	1.533608
C6	C9	1.520283
C6	C8	1.531371
C7	C11	1.387436
C7	C10	1.394556
C8	C12	1.399577
C8	C13	1.392518
C9	C14	1.386980
C9	C15	1.385442
C10	C16	1.382717
C10	H23	1.082527
C11	H24	1.080477
C11	C17	1.390097
C12	C18	1.385950
C13	H25	1.080306
C13	C19	1.386938
C14	H27	1.082364
C15	H28	1.084633
C16	H29	1.080856
C16	C20	1.387532
C17	H30	1.081093
C17	C20	1.381598
C18	H31	1.081085
C18	C21	1.385874
C19	H32	1.081063
C19	C21	1.383753
C21	H33	1.081367
C22	H34	1.082813

Solvation input


CPCM Dielectric	-0.02935763Eh
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	-1760.23682043	Eh
Nuclear Repulsion	2004.22281391	Eh
Electronic Energy	-3764.45963434	Eh
One Electron Energy	-6395.43885544	Eh
Two Electron Energy	2630.97922110	Eh
Potential Energy	-3515.59172191	Eh
Kinetic Energy	1755.35490148	Eh
Virial Ratio	2.00278116
Dispersion correction	-0.019799276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15324	-4.60022	-0.44698
y	6.40982	-3.84124	2.56858
z	-2.78665	2.20544	-0.58122
μ [Debye]			6.78961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23682043	Eh
Final Single Point Energy	-1760.2566197
CPCM Dielectric	-0.02935763	Eh
Nuclear Repulsion	2004.22281391	Eh
Dispersion correction	-0.019799276	Eh

Report data

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