dimethachlor_CONF61_gas

Title:	dimethachlor_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368339
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_CONF61_gas
Cl	-1.282649	2.986382	-0.403061
O	2.424397	-0.674788	-1.874504
O	1.562019	2.225985	1.116236
N	0.712949	0.220442	0.526470
C	-0.408053	-0.633826	0.317188
C	2.045999	-0.370957	0.548348
C	-1.022764	-0.718125	-0.933313
C	-0.862261	-1.394700	1.406423
C	2.896979	-0.107468	-0.686902
C	0.597697	1.526252	0.897305
C	-2.100322	-1.594175	-1.073200
C	-1.933664	-2.255297	1.222480
C	-0.599901	0.084854	-2.128015
C	-0.226226	-1.260332	2.759984
C	-2.549863	-2.358388	-0.015763
C	-0.807927	2.085023	1.061697
C	2.448751	-2.072882	-1.910190
H	1.926413	-1.443793	0.707973
H	2.592634	0.018672	1.409827
H	3.912724	-0.468521	-0.459502
H	2.967949	0.967134	-0.855850
H	-2.590902	-1.668597	-2.036306
H	-2.294356	-2.843839	2.056935
H	-1.457677	0.615128	-2.540844
H	0.166629	0.817627	-1.907085
H	-0.209818	-0.569426	-2.907525
H	0.817014	-1.579430	2.763288
H	-0.239993	-0.229626	3.119248
H	-0.752112	-1.867619	3.494982
H	-3.387713	-3.030122	-0.149398
H	-1.570277	1.332533	1.245975
H	-0.787779	2.794039	1.886077
H	1.689552	-2.533988	-1.267092
H	3.428899	-2.477031	-1.622784
H	2.244796	-2.379246	-2.935593

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	1.784187
O2	C17	1.398761
O2	C9	1.398422
O3	C10	1.211393
N4	C6	1.458511
N4	C10	1.362329
N4	C5	1.424857
C5	C7	1.395969
C5	C8	1.404161
C6	H19	1.092139
C6	C9	1.522969
C6	H18	1.091219
C7	C13	1.500300
C7	C11	1.395766
C8	C14	1.501573
C8	C12	1.386494
C9	H20	1.101730
C9	H21	1.090115
C10	C16	1.521522
C11	C15	1.379957
C11	H22	1.083412
C12	H23	1.082957
C12	C15	1.386930
C13	H24	1.089678
C13	H25	1.083206
C13	H26	1.089900
C14	H27	1.090956
C14	H29	1.088841
C14	H28	1.091611
C15	H30	1.082163
C16	H32	1.087526
C16	H31	1.086912
C17	H34	1.098467
C17	H35	1.089453
C17	H33	1.096621

Total SCF energy

	Value	Units
Total Energy	-1171.69945640	Eh
Nuclear Repulsion	1431.56630937	Eh
Electronic Energy	-2603.26576577	Eh
One Electron Energy	-4446.81563067	Eh
Two Electron Energy	1843.54986490	Eh
Potential Energy	-2339.57585169	Eh
Kinetic Energy	1167.87639529	Eh
Virial Ratio	2.00327352
Dispersion correction	-0.020555154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.56642	-7.98206	-0.41564
y	-18.25111	16.50531	-1.74580
z	0.62234	-0.15245	0.46989
μ [Debye]			4.71528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.6994564	Eh
Final Single Point Energy	-1171.72001155
Nuclear Repulsion	1431.56630937	Eh
Dispersion correction	-0.020555154	Eh

Report data

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