dimethachlor_CONF37_water

Title:	dimethachlor_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368297
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_CONF37_water
Cl	-2.060736	2.648302	0.220503
O	2.697615	-1.500269	-0.143554
O	1.291231	2.861287	0.054934
N	0.700082	0.698066	-0.200794
C	-0.259011	-0.341603	-0.011408
C	1.821390	0.487375	-1.125368
C	-1.180133	-0.593138	-1.036629
C	-0.237782	-1.108099	1.157096
C	2.180374	-0.963231	-1.336857
C	0.535477	1.932542	0.313297
C	-2.095078	-1.625834	-0.867166
C	-1.171768	-2.134834	1.287750
C	-1.172965	0.196044	-2.310728
C	0.710072	-0.847239	2.289682
C	-2.091726	-2.393422	0.287632
C	-0.653060	2.173212	1.224464
C	2.865654	-2.896395	-0.200075
H	2.694377	1.011484	-0.734821
H	1.595691	0.928999	-2.099417
H	2.930057	-0.996999	-2.138602
H	1.320166	-1.545055	-1.691347
H	-2.815822	-1.829188	-1.649571
H	-1.172130	-2.734836	2.189759
H	-2.120380	0.084276	-2.835958
H	-1.007039	1.259693	-2.146053
H	-0.388426	-0.153786	-2.985802
H	1.179684	-1.775054	2.617178
H	1.499622	-0.144103	2.039202
H	0.172265	-0.444467	3.150173
H	-2.809305	-3.194912	0.406502
H	-0.951662	1.318421	1.822374
H	-0.424574	3.006093	1.884428
H	3.568734	-3.195803	-0.985889
H	1.917720	-3.417104	-0.377847
H	3.264326	-3.225574	0.758887

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	1.793098
O2	C9	1.407096
O2	C17	1.407338
O3	C10	1.224942
N4	C6	1.468523
N4	C10	1.347336
N4	C5	1.427108
C5	C7	1.401005
C5	C8	1.397630
C6	C9	1.509256
C6	H18	1.090561
C6	H19	1.093043
C7	C11	1.390073
C7	C13	1.498729
C8	C12	1.394125
C8	C14	1.499742
C9	H20	1.098162
C9	H21	1.097333
C10	C16	1.516828
C11	C15	1.386637
C11	H22	1.083043
C12	H23	1.083339
C12	C15	1.383267
C13	H25	1.089036
C13	H24	1.089015
C13	H26	1.092523
C14	H29	1.091745
C14	H28	1.086522
C14	H27	1.090243
C15	H30	1.082329
C16	H32	1.086945
C16	H31	1.085047
C17	H35	1.089452
C17	H34	1.096047
C17	H33	1.096116

Solvation input


CPCM Dielectric	-0.03229461Eh
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	-1171.71493360	Eh
Nuclear Repulsion	1440.84106108	Eh
Electronic Energy	-2612.55599467	Eh
One Electron Energy	-4465.85808149	Eh
Two Electron Energy	1853.30208682	Eh
Potential Energy	-2339.53744052	Eh
Kinetic Energy	1167.82250692	Eh
Virial Ratio	2.00333306
Dispersion correction	-0.020652349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75372	-11.05021	-0.29649
y	-18.42858	15.74834	-2.68025
z	-2.71129	2.57324	-0.13805
μ [Debye]			6.86318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.7149336	Eh
Final Single Point Energy	-1171.73558594
CPCM Dielectric	-0.03229461	Eh
Nuclear Repulsion	1440.84106108	Eh
Dispersion correction	-0.020652349	Eh

Report data

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