dimethachlor_CONF5_gas

Title:	dimethachlor_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368341
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_CONF5_gas
Cl	-0.440661	1.983454	2.198021
O	3.041459	-0.766279	0.334535
O	1.466343	2.176857	-0.568369
N	0.361430	0.199189	-0.666698
C	-0.822354	-0.556772	-0.421515
C	1.399935	-0.425097	-1.474270
C	-1.821170	-0.543526	-1.408805
C	-0.969107	-1.305649	0.747138
C	2.329027	-1.358811	-0.706434
C	0.491775	1.506706	-0.307040
C	-2.969082	-1.294426	-1.210287
C	-2.143064	-2.042875	0.909050
C	-1.675844	0.298965	-2.642706
C	0.062104	-1.364153	1.836182
C	-3.130549	-2.043686	-0.054264
C	-0.678478	2.135785	0.436091
C	4.084784	0.081567	-0.072599
H	1.961521	0.360844	-1.978015
H	0.917677	-1.022471	-2.253168
H	3.005653	-1.821461	-1.443163
H	1.744730	-2.170323	-0.265791
H	-3.747073	-1.287823	-1.963534
H	-2.273398	-2.624496	1.813700
H	-1.594460	1.361921	-2.405402
H	-0.790082	0.041449	-3.225016
H	-2.539459	0.178974	-3.295090
H	0.438720	-2.382912	1.945352
H	0.913753	-0.714099	1.666078
H	-0.382079	-1.081028	2.790192
H	-4.031676	-2.624453	0.092882
H	-0.688635	3.196911	0.199978
H	-1.645224	1.698181	0.199295
H	3.727293	0.992861	-0.558037
H	4.781464	-0.429672	-0.750017
H	4.633739	0.370431	0.822544

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	1.784421
O2	C9	1.393653
O2	C17	1.404681
O3	C10	1.211271
N4	C6	1.456159
N4	C10	1.362331
N4	C5	1.425811
C5	C7	1.404475
C5	C8	1.395745
C6	H18	1.089422
C6	C9	1.524666
C6	H19	1.093668
C7	C13	1.501140
C7	C11	1.385988
C8	C12	1.395669
C8	C14	1.500945
C9	H20	1.102106
C9	H21	1.092758
C10	C16	1.522326
C11	H22	1.082910
C11	C15	1.387030
C12	H23	1.083357
C12	C15	1.379529
C13	H24	1.092159
C13	H26	1.088960
C13	H25	1.090859
C14	H29	1.089768
C14	H27	1.091617
C14	H28	1.084809
C15	H30	1.082115
C16	H32	1.087275
C16	H31	1.087125
C17	H34	1.098009
C17	H33	1.092660
C17	H35	1.089071

Total SCF energy

	Value	Units
Total Energy	-1171.70113265	Eh
Nuclear Repulsion	1431.82938850	Eh
Electronic Energy	-2603.53052115	Eh
One Electron Energy	-4447.50081802	Eh
Two Electron Energy	1843.97029687	Eh
Potential Energy	-2339.56912087	Eh
Kinetic Energy	1167.86798822	Eh
Virial Ratio	2.00328217
Dispersion correction	-0.020041440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07079	-5.88802	-0.81723
y	-10.38795	9.44982	-0.93812
z	-11.25716	10.30804	-0.94912
μ [Debye]			3.97754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70113265	Eh
Final Single Point Energy	-1171.72117409
Nuclear Repulsion	1431.8293885	Eh
Dispersion correction	-0.020041440	Eh

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