dimethachlor_CONF80_octanol

Title:	dimethachlor_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368311
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_CONF80_octanol
Cl	-1.269270	3.065623	-0.338441
O	3.690065	-1.095376	-0.966135
O	1.554948	2.101108	0.930897
N	0.554616	0.123558	0.501586
C	-0.630339	-0.652472	0.325406
C	1.837855	-0.559718	0.385742
C	-1.261130	-0.710271	-0.918374
C	-1.113680	-1.368730	1.430530
C	2.427367	-0.481003	-1.013456
C	0.538086	1.434991	0.826776
C	-2.400017	-1.508765	-1.037782
C	-2.246303	-2.154361	1.268505
C	-0.779608	0.034974	-2.128838
C	-0.445237	-1.257998	2.767916
C	-2.886586	-2.225397	0.038764
C	-0.811752	2.078626	1.084997
C	4.312871	-1.151903	-2.224188
H	1.687291	-1.604973	0.658277
H	2.536649	-0.132393	1.106020
H	2.509483	0.565442	-1.337755
H	1.772385	-0.994578	-1.729640
H	-2.906395	-1.563362	-1.994303
H	-2.634633	-2.710112	2.113277
H	-0.368760	-0.657582	-2.866040
H	-1.607937	0.554679	-2.610667
H	-0.014210	0.773891	-1.910392
H	-0.477273	-0.234966	3.150540
H	-0.937876	-1.896764	3.500055
H	0.605652	-1.550789	2.733094
H	-3.771356	-2.838809	-0.075206
H	-1.622384	1.382562	1.277921
H	-0.713403	2.752902	1.933256
H	4.482064	-0.154507	-2.647954
H	3.728167	-1.730978	-2.949462
H	5.280565	-1.638284	-2.099244

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	1.791553
O2	C17	1.404913
O2	C9	1.405027
O3	C10	1.220066
N4	C6	1.458420
N4	C10	1.351251
N4	C5	1.427368
C5	C7	1.395789
C5	C8	1.402834
C6	C9	1.520354
C6	H19	1.090743
C6	H18	1.090643
C7	C13	1.500825
C7	C11	1.396035
C8	C14	1.499226
C8	C12	1.387913
C9	H20	1.098617
C9	H21	1.098035
C10	C16	1.517566
C11	C15	1.381761
C11	H22	1.083666
C12	H23	1.083189
C12	C15	1.388262
C13	H25	1.090129
C13	H26	1.086071
C13	H24	1.091740
C14	H29	1.091470
C14	H28	1.089377
C14	H27	1.092713
C15	H30	1.082627
C16	H32	1.088055
C16	H31	1.085748
C17	H35	1.090234
C17	H34	1.096918
C17	H33	1.096815

Solvation input


CPCM Dielectric	-0.02702564Eh
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	-1171.72363418	Eh
Nuclear Repulsion	1395.89921707	Eh
Electronic Energy	-2567.62285125	Eh
One Electron Energy	-4375.46062697	Eh
Two Electron Energy	1807.83777572	Eh
Potential Energy	-2339.53977670	Eh
Kinetic Energy	1167.81614252	Eh
Virial Ratio	2.00334598
Dispersion correction	-0.018647324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.08873	-9.38014	-1.29141
y	-15.80975	13.96426	-1.84549
z	-3.08228	2.90504	-0.17724
μ [Debye]			5.74300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72363418	Eh
Final Single Point Energy	-1171.7422815
CPCM Dielectric	-0.02702564	Eh
Nuclear Repulsion	1395.89921707	Eh
Dispersion correction	-0.018647324	Eh

Report data

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