fenarimol_CONF9_water

Title:	fenarimol_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212641
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_CONF9_water
Cl	1.326348	0.149030	-2.148590
Cl	-5.377051	0.108305	-0.161953
O	0.630903	-0.009927	2.358453
N	1.123800	-3.484721	-0.486972
N	3.196723	-2.581521	0.196388
C	0.558971	-0.005601	0.946898
C	-0.933340	0.056592	0.638009
C	1.306705	1.209782	0.383004
C	1.202693	-1.298191	0.448922
C	-1.800429	-0.768153	1.356054
C	-1.474983	0.907045	-0.316784
C	1.710134	1.344525	-0.947496
C	1.602487	2.268336	1.240180
C	0.517500	-2.366736	-0.104479
C	2.574057	-1.475911	0.577962
C	-3.163854	-0.758641	1.116761
C	-2.839788	0.928242	-0.569746
C	2.402852	2.461563	-1.392117
C	2.286784	3.393060	0.808224
C	-3.674189	0.091442	0.148002
C	2.697932	3.487755	-0.510844
C	2.434400	-3.533157	-0.321036
H	-1.421402	-1.443357	2.111374
H	-0.852988	1.588549	-0.878368
H	1.291435	2.216247	2.273506
H	1.547017	-0.134887	2.636611
H	-0.551401	-2.328392	-0.270438
H	3.205280	-0.694673	0.990318
H	-3.816664	-1.408880	1.682492
H	-3.237562	1.600079	-1.317469
H	2.704666	2.529466	-2.428192
H	2.498266	4.190931	1.506880
H	3.238963	4.355881	-0.861593
H	2.934610	-4.438625	-0.640626

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	1.737563
Cl2	C20	1.730923
O3	C6	1.413393
O3	H26	0.965532
N4	C14	1.328078
N4	C22	1.321951
N5	C15	1.325023
N5	C22	1.324566
C6	C8	1.534353
C6	C9	1.527464
C6	C7	1.525212
C7	C10	1.395577
C7	C11	1.388624
C8	C12	1.396832
C8	C13	1.393834
C9	C15	1.388839
C9	C14	1.384749
C10	C16	1.384297
C10	H23	1.081698
C11	C17	1.388212
C11	H24	1.080140
C12	C18	1.387559
C13	C19	1.385587
C13	H25	1.080384
C14	H27	1.082387
C15	H28	1.085731
C16	C20	1.386210
C16	H29	1.081214
C17	C20	1.382614
C17	H30	1.081054
C18	C21	1.384480
C18	H31	1.081274
C19	C21	1.384901
C19	H32	1.081408
C21	H33	1.081380
C22	H34	1.082691

Solvation input


CPCM Dielectric	-0.02797168Eh
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	-1760.23581645	Eh
Nuclear Repulsion	2018.32943973	Eh
Electronic Energy	-3778.56525618	Eh
One Electron Energy	-6423.73686460	Eh
Two Electron Energy	2645.17160841	Eh
Potential Energy	-3515.59087566	Eh
Kinetic Energy	1755.35505921	Eh
Virial Ratio	2.00278050
Dispersion correction	-0.020167113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.55557	-11.48485	1.07072
y	5.24296	-3.55078	1.69218
z	7.67711	-7.02325	0.65386
μ [Debye]			5.35436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23581645	Eh
Final Single Point Energy	-1760.25598357
CPCM Dielectric	-0.02797168	Eh
Nuclear Repulsion	2018.32943973	Eh
Dispersion correction	-0.020167113	Eh

Report data

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