dimethachlor_CONF37_octanol

Title:	dimethachlor_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368321
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_octanol
Cl	-2.044422	2.680306	0.225147
O	2.680457	-1.502145	-0.131653
O	1.319748	2.842847	0.076909
N	0.693337	0.692552	-0.204959
C	-0.270335	-0.341398	-0.015811
C	1.810963	0.476647	-1.129821
C	-1.193101	-0.591932	-1.039962
C	-0.251625	-1.108828	1.152999
C	2.174583	-0.975004	-1.329797
C	0.547607	1.928661	0.320225
C	-2.108731	-1.624326	-0.871157
C	-1.189362	-2.131736	1.284921
C	-1.189223	0.199217	-2.313155
C	0.698164	-0.851410	2.284783
C	-2.108468	-2.390497	0.284105
C	-0.643211	2.180284	1.226909
C	2.910409	-2.885650	-0.194701
H	2.683255	1.006895	-0.746204
H	1.583101	0.909669	-2.107644
H	2.932211	-1.009958	-2.125489
H	1.319266	-1.560853	-1.691771
H	-2.830404	-1.826352	-1.653449
H	-1.191426	-2.731564	2.187465
H	-2.147901	0.111021	-2.823150
H	-0.997720	1.258776	-2.150311
H	-0.425286	-0.166878	-3.003581
H	1.156023	-1.782370	2.620732
H	1.498536	-0.162420	2.029814
H	0.166140	-0.435535	3.143475
H	-2.827899	-3.190829	0.402926
H	-0.956491	1.326759	1.819575
H	-0.404898	3.006282	1.892488
H	3.641536	-3.149864	-0.968815
H	1.991377	-3.450375	-0.393744
H	3.306624	-3.205328	0.769166

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	1.793583
O2	C9	1.403330
O2	C17	1.403901
O3	C10	1.221123
N4	C6	1.466654
N4	C10	1.350933
N4	C5	1.426006
C5	C7	1.401124
C5	C8	1.398362
C6	C9	1.509801
C6	H18	1.090513
C6	H19	1.093420
C7	C11	1.390220
C7	C13	1.498984
C8	C12	1.393949
C8	C14	1.499766
C9	H20	1.099249
C9	H21	1.098094
C10	C16	1.517708
C11	C15	1.386235
C11	H22	1.083332
C12	H23	1.083690
C12	C15	1.383237
C13	H25	1.088971
C13	H24	1.089466
C13	H26	1.092846
C14	H29	1.092407
C14	H28	1.086422
C14	H27	1.090497
C15	H30	1.082696
C16	H32	1.087226
C16	H31	1.085312
C17	H35	1.090055
C17	H34	1.096883
C17	H33	1.097091

Solvation input


CPCM Dielectric	-0.02570593Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1171.72263714	Eh
Nuclear Repulsion	1439.55646743	Eh
Electronic Energy	-2611.27910457	Eh
One Electron Energy	-4463.21099300	Eh
Two Electron Energy	1851.93188843	Eh
Potential Energy	-2339.54411612	Eh
Kinetic Energy	1167.82147898	Eh
Virial Ratio	2.00334054
Dispersion correction	-0.020561241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77555	-10.99885	-0.22330
y	-18.51989	16.00222	-2.51767
z	-2.76668	2.63029	-0.13640
μ [Debye]			6.43388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72263714	Eh
Final Single Point Energy	-1171.74319838
CPCM Dielectric	-0.02570593	Eh
Nuclear Repulsion	1439.55646743	Eh
Dispersion correction	-0.020561241	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License