fenarimol_CONF14_water

Title:	fenarimol_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212652
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_CONF14_water
Cl	0.602570	0.463257	-2.234826
Cl	-5.245637	0.349054	0.295554
O	0.924896	-0.283603	2.253595
N	3.118726	-2.545767	-0.928014
N	1.455971	-3.811633	0.173067
C	0.744987	-0.186161	0.855186
C	-0.770391	-0.098773	0.669422
C	1.351053	1.116760	0.316052
C	1.378711	-1.429340	0.253391
C	-1.460069	0.845799	1.428333
C	-1.491691	-0.891907	-0.212546
C	1.301312	1.495180	-1.027768
C	1.934251	2.021083	1.200731
C	2.537398	-1.428484	-0.505359
C	0.893493	-2.687694	0.592050
C	-2.832165	0.990228	1.320197
C	-2.868606	-0.761715	-0.332043
C	1.813175	2.705741	-1.469479
C	2.449695	3.235701	0.774103
C	-3.528598	0.178340	0.437960
C	2.389911	3.581732	-0.565000
C	2.537945	-3.680668	-0.580225
H	-0.929900	1.494023	2.113848
H	-1.000423	-1.627345	-0.833714
H	1.980266	1.785871	2.254058
H	1.860913	-0.430050	2.440453
H	3.037154	-0.505731	-0.774531
H	0.022175	-2.797579	1.227601
H	-3.348361	1.728313	1.918632
H	-3.410858	-1.391340	-1.023882
H	1.758699	2.961538	-2.518815
H	2.893090	3.908936	1.494946
H	2.786346	4.526273	-0.911535
H	2.999992	-4.595003	-0.931318

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	1.734962
Cl2	C20	1.731371
O3	C6	1.413298
O3	H26	0.965655
N4	C14	1.328496
N4	C22	1.321463
N5	C22	1.324865
N5	C15	1.324827
C6	C8	1.534791
C6	C7	1.529221
C6	C9	1.519624
C7	C10	1.394209
C7	C11	1.388237
C8	C12	1.396971
C8	C13	1.393046
C9	C15	1.390533
C9	C14	1.385012
C10	C16	1.383908
C10	H23	1.082222
C11	C17	1.388209
C11	H24	1.080770
C12	C18	1.386568
C13	C19	1.386719
C13	H25	1.080250
C14	H27	1.083366
C15	H28	1.084064
C16	C20	1.386551
C16	H29	1.081366
C17	C20	1.382822
C17	H30	1.081252
C18	C21	1.384943
C18	H31	1.081437
C19	C21	1.384380
C19	H32	1.081415
C21	H33	1.081390
C22	H34	1.082941

Solvation input


CPCM Dielectric	-0.02832479Eh
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	-1760.23690934	Eh
Nuclear Repulsion	2019.59617432	Eh
Electronic Energy	-3779.83308366	Eh
One Electron Energy	-6426.27959455	Eh
Two Electron Energy	2646.44651089	Eh
Potential Energy	-3515.59088442	Eh
Kinetic Energy	1755.35397508	Eh
Virial Ratio	2.00278174
Dispersion correction	-0.020053395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.39513	-13.14119	1.25393
y	3.60438	-2.02745	1.57693
z	6.83536	-6.25140	0.58396
μ [Debye]			5.33175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23690934	Eh
Final Single Point Energy	-1760.25696274
CPCM Dielectric	-0.02832479	Eh
Nuclear Repulsion	2019.59617432	Eh
Dispersion correction	-0.020053395	Eh

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