dimethachlor_CONF24_gas

Title:	dimethachlor_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368355
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_CONF24_gas
Cl	-0.512431	3.356620	1.491829
O	3.082945	-1.051642	0.245392
O	1.440507	2.000428	-0.146227
N	0.369927	0.034133	-0.500941
C	-0.766816	-0.791645	-0.271396
C	1.378992	-0.447928	-1.431441
C	-1.793690	-0.787936	-1.228469
C	-0.845934	-1.594221	0.870238
C	2.328596	-1.485644	-0.844971
C	0.499179	1.274201	0.057039
C	-2.888548	-1.617726	-1.036130
C	-1.964064	-2.411933	1.025547
C	-1.735643	0.111895	-2.428520
C	0.191922	-1.581056	1.955342
C	-2.972281	-2.431861	0.082583
C	-0.669011	1.681776	0.953154
C	4.094039	-0.126584	-0.066363
H	1.923208	0.411783	-1.820318
H	0.876302	-0.915233	-2.282238
H	2.975881	-1.838648	-1.663671
H	1.754562	-2.350894	-0.502598
H	-3.688071	-1.620276	-1.766427
H	-2.036462	-3.040392	1.904953
H	-1.459595	1.133335	-2.166214
H	-1.006554	-0.230966	-3.164751
H	-2.701699	0.149361	-2.928901
H	0.433539	-2.596949	2.268518
H	1.120937	-1.098555	1.665701
H	-0.188285	-1.064736	2.840358
H	-3.831051	-3.075457	0.220681
H	-1.620555	1.574914	0.432128
H	-0.713298	1.044161	1.835757
H	4.682421	0.025801	0.837231
H	3.700702	0.843005	-0.380791
H	4.763146	-0.506806	-0.849086

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	1.766293
O2	C9	1.395096
O2	C17	1.405430
O3	C10	1.206160
N4	C6	1.454794
N4	C10	1.365949
N4	C5	1.423652
C5	C7	1.403735
C5	C8	1.397754
C6	H18	1.089266
C6	C9	1.523991
C6	H19	1.093127
C7	C13	1.501062
C7	C11	1.387177
C8	C12	1.393911
C8	C14	1.501589
C9	H20	1.101753
C9	H21	1.093340
C10	C16	1.527680
C11	H22	1.082856
C11	C15	1.386126
C12	H23	1.083308
C12	C15	1.380608
C13	H24	1.090113
C13	H26	1.088600
C13	H25	1.091403
C14	H29	1.092885
C14	H27	1.090182
C14	H28	1.086171
C15	H30	1.082023
C16	H31	1.090103
C16	H32	1.089726
C17	H35	1.097692
C17	H33	1.088989
C17	H34	1.092557

Total SCF energy

	Value	Units
Total Energy	-1171.70198231	Eh
Nuclear Repulsion	1409.01441585	Eh
Electronic Energy	-2580.71639816	Eh
One Electron Energy	-4401.69274926	Eh
Two Electron Energy	1820.97635111	Eh
Potential Energy	-2339.57530664	Eh
Kinetic Energy	1167.87332434	Eh
Virial Ratio	2.00327832
Dispersion correction	-0.019112801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.27317	-6.00948	-0.73631
y	-16.76002	15.18305	-1.57697
z	-8.00505	7.29943	-0.70562
μ [Debye]			4.77350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70198231	Eh
Final Single Point Energy	-1171.72109511
Nuclear Repulsion	1409.01441585	Eh
Dispersion correction	-0.019112801	Eh

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