metazachlor_CONF30_water

Title:	metazachlor_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367457
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
metazachlor_CONF30_water
Cl	2.727469	-2.989751	-0.028722
O	-0.103330	-2.604569	-0.474894
N	-0.184429	-0.344574	-0.584363
N	-2.461386	-0.145308	0.202712
N	-2.896487	1.074543	0.523444
C	0.469569	0.912495	-0.407176
C	-1.590068	-0.329052	-0.929735
C	0.946988	1.573257	-1.546996
C	0.596342	1.461511	0.870945
C	0.458751	-1.527949	-0.408745
C	1.544429	2.816699	-1.387688
C	1.208553	2.709065	0.987511
C	0.839277	0.947708	-2.904764
C	0.108892	0.776161	2.112929
C	1.669718	3.384250	-0.127723
C	-2.833647	-1.076429	1.105038
C	1.948218	-1.398288	-0.131820
C	-3.569318	-0.425442	2.063317
C	-3.572754	0.915719	1.644174
H	-1.851870	-1.256228	-1.432413
H	-1.781941	0.492118	-1.616000
H	1.920562	3.340683	-2.257357
H	1.319687	3.150579	1.970303
H	-0.198241	0.822012	-3.219994
H	1.333658	1.565894	-3.652172
H	1.302526	-0.040514	-2.931123
H	0.823881	0.911453	2.923990
H	-0.836490	1.207939	2.446055
H	-0.049801	-0.292867	1.990236
H	2.139812	4.352715	-0.016730
H	-2.560656	-2.113547	0.997559
H	2.439946	-0.832287	-0.922391
H	2.126516	-0.881105	0.810084
H	-4.041780	-0.852811	2.931582
H	-4.049178	1.761906	2.114674

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	C17	1.774997
O2	C10	1.216315
N3	C10	1.358270
N3	C7	1.447530
N3	C6	1.428052
N4	N5	1.334248
N4	C7	1.440622
N4	C16	1.348984
N5	C19	1.318559
C6	C9	1.396812
C6	C8	1.401330
C7	H20	1.086683
C7	H21	1.087242
C8	C11	1.388691
C8	C13	1.498815
C9	C12	1.394554
C9	C14	1.499945
C10	C17	1.520530
C11	C15	1.387560
C11	H22	1.082755
C12	C15	1.382857
C12	H23	1.083128
C13	H26	1.091731
C13	H25	1.088662
C13	H24	1.091610
C14	H29	1.087685
C14	H28	1.091399
C14	H27	1.089648
C15	H30	1.082235
C16	H31	1.077817
C16	C18	1.372332
C17	H33	1.089244
C17	H32	1.089567
C18	H34	1.076916
C18	C19	1.405135
C19	H35	1.079066

Solvation input


CPCM Dielectric	-0.03523716Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1242.89566715	Eh
Nuclear Repulsion	1602.89757647	Eh
Electronic Energy	-2845.79324362	Eh
One Electron Energy	-4882.39844043	Eh
Two Electron Energy	2036.60519680	Eh
Potential Energy	-2481.67337204	Eh
Kinetic Energy	1238.77770489	Eh
Virial Ratio	2.00332421
Dispersion correction	-0.020303234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.24452	5.65389	0.40937
y	14.56609	-12.89695	1.66914
z	-0.07602	-0.03819	-0.11422
μ [Debye]			4.37799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.89566715	Eh
Final Single Point Energy	-1242.91597039
CPCM Dielectric	-0.03523716	Eh
Nuclear Repulsion	1602.89757647	Eh
Dispersion correction	-0.020303234	Eh

Report data

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