dimethachlor_CONF39_gas

Title:	dimethachlor_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368346
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_CONF39_gas
Cl	-1.155835	3.487621	-0.231623
O	2.470163	-0.754004	-1.791562
O	1.433770	2.290481	0.814535
N	0.659261	0.198441	0.489735
C	-0.418219	-0.717662	0.316194
C	2.013544	-0.334294	0.602316
C	-1.066861	-0.812311	-0.921170
C	-0.798301	-1.516135	1.401319
C	2.902653	-0.126783	-0.617584
C	0.496415	1.539325	0.675772
C	-2.087468	-1.748822	-1.055288
C	-1.818239	-2.443453	1.221621
C	-0.720567	0.090376	-2.067784
C	-0.145006	-1.373871	2.745939
C	-2.455897	-2.565075	-0.000367
C	-0.932842	2.052468	0.791560
C	2.471087	-2.153642	-1.752846
H	1.930737	-1.397145	0.831574
H	2.513732	0.133798	1.453139
H	3.910326	-0.474546	-0.339817
H	2.977050	0.936966	-0.839349
H	-2.599246	-1.835532	-2.005605
H	-2.121819	-3.066488	2.053848
H	-1.221913	-0.239111	-2.976652
H	-1.037491	1.119423	-1.886127
H	0.349560	0.110264	-2.260010
H	-0.009140	-0.329889	3.029021
H	-0.746694	-1.850225	3.518402
H	0.841460	-1.840418	2.776451
H	-3.250401	-3.288601	-0.127449
H	-1.697291	1.327547	0.529430
H	-1.092949	2.356951	1.826662
H	2.303535	-2.509984	-2.768366
H	1.677767	-2.567512	-1.119299
H	3.431730	-2.555477	-1.404379

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	1.776596
O2	C17	1.400174
O2	C9	1.399528
O3	C10	1.209184
N4	C6	1.459645
N4	C10	1.363488
N4	C5	1.424894
C5	C7	1.400273
C5	C8	1.399828
C6	C9	1.523723
C6	H19	1.092336
C6	H18	1.090444
C7	C13	1.499829
C7	C11	1.391646
C8	C14	1.501678
C8	C12	1.390138
C9	H21	1.089163
C9	H20	1.101589
C10	C16	1.522990
C11	C15	1.383787
C11	H22	1.082838
C12	H23	1.083021
C12	C15	1.383710
C13	H25	1.091961
C13	H24	1.089014
C13	H26	1.087437
C14	H29	1.091656
C14	H27	1.090180
C14	H28	1.088871
C15	H30	1.082070
C16	H32	1.090771
C16	H31	1.085636
C17	H34	1.096370
C17	H35	1.098060
C17	H33	1.089190

Total SCF energy

	Value	Units
Total Energy	-1171.70050422	Eh
Nuclear Repulsion	1419.62130781	Eh
Electronic Energy	-2591.32181203	Eh
One Electron Energy	-4422.80568699	Eh
Two Electron Energy	1831.48387497	Eh
Potential Energy	-2339.57086304	Eh
Kinetic Energy	1167.87035883	Eh
Virial Ratio	2.00327960
Dispersion correction	-0.019865746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01449	-7.40501	-0.39052
y	-20.46121	18.49110	-1.97011
z	0.60906	-0.06690	0.54217
μ [Debye]			5.28778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70050422	Eh
Final Single Point Energy	-1171.72036996
Nuclear Repulsion	1419.62130781	Eh
Dispersion correction	-0.019865746	Eh

Report data

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