dimethachlor_CONF51_water

Title:	dimethachlor_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368295
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethachlor_CONF51_water
Cl	0.233015	3.588838	-0.081490
O	2.710544	-0.242210	1.096368
O	-0.129543	0.868524	-2.109481
N	-0.018168	0.273127	0.060716
C	-0.940772	-0.792066	-0.168766
C	0.446628	0.449124	1.433543
C	-2.268081	-0.619295	0.239716
C	-0.508774	-1.973440	-0.779102
C	1.544171	-0.509143	1.836745
C	0.313209	1.057565	-0.983360
C	-3.157517	-1.674337	0.060421
C	-1.430138	-3.005840	-0.937635
C	-2.748453	0.659059	0.861371
C	0.884638	-2.148055	-1.304275
C	-2.741798	-2.863041	-0.517083
C	1.225337	2.240456	-0.733955
C	3.751246	-1.145556	1.391229
H	-0.396703	0.284376	2.104615
H	0.758707	1.477885	1.603629
H	1.215385	-1.547174	1.691098
H	1.724203	-0.380271	2.912502
H	-4.188079	-1.554940	0.371919
H	-1.109101	-3.931232	-1.400253
H	-2.238206	1.537014	0.465588
H	-3.816438	0.787527	0.689357
H	-2.598061	0.659814	1.943494
H	0.944105	-1.829479	-2.347326
H	1.626323	-1.573890	-0.754025
H	1.178454	-3.196570	-1.273107
H	-3.443479	-3.676891	-0.646227
H	2.036672	2.046592	-0.039289
H	1.641560	2.570481	-1.681646
H	4.607443	-0.888586	0.769033
H	3.466155	-2.181950	1.178501
H	4.056766	-1.086734	2.441996

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	C16	1.796816
O2	C9	1.407067
O2	C17	1.409268
O3	C10	1.224710
N4	C10	1.347312
N4	C5	1.427759
N4	C6	1.460022
C5	C7	1.399449
C5	C8	1.398133
C6	C9	1.511770
C6	H19	1.088426
C6	H18	1.090269
C7	C13	1.500467
C7	C11	1.391530
C8	C12	1.392801
C8	C14	1.499298
C9	H21	1.098304
C9	H20	1.098554
C10	C16	1.514401
C11	C15	1.385406
C11	H22	1.083210
C12	C15	1.384813
C12	H23	1.083250
C13	H25	1.089351
C13	H26	1.092524
C13	H24	1.089863
C14	H29	1.089350
C14	H27	1.092237
C14	H28	1.087445
C15	H30	1.082306
C16	H31	1.085545
C16	H32	1.086405
C17	H33	1.089144
C17	H34	1.095738
C17	H35	1.095862

Solvation input


CPCM Dielectric	-0.03396891Eh
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	-1171.71693734	Eh
Nuclear Repulsion	1411.75547999	Eh
Electronic Energy	-2583.47241733	Eh
One Electron Energy	-4408.03267148	Eh
Two Electron Energy	1824.56025416	Eh
Potential Energy	-2339.53600963	Eh
Kinetic Energy	1167.81907229	Eh
Virial Ratio	2.00333773
Dispersion correction	-0.018953491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.63387	-4.60550	1.02837
y	-16.79188	15.52403	-1.26785
z	7.95485	-5.48261	2.47225
μ [Debye]			7.53034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71693734	Eh
Final Single Point Energy	-1171.73589083
CPCM Dielectric	-0.03396891	Eh
Nuclear Repulsion	1411.75547999	Eh
Dispersion correction	-0.018953491	Eh

Report data

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