dimethachlor_CONF38_gas

Title:	dimethachlor_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368347
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_CONF38_gas
Cl	-1.084302	3.487638	-0.266744
O	2.482953	-0.746514	-1.799824
O	1.451010	2.248866	0.876241
N	0.649586	0.179722	0.480857
C	-0.441929	-0.722783	0.323197
C	1.996870	-0.372040	0.592071
C	-1.099970	-0.822102	-0.908210
C	-0.824959	-1.502957	1.420620
C	2.897338	-0.130371	-0.612650
C	0.504164	1.517816	0.697523
C	-2.136098	-1.744258	-1.023507
C	-1.858771	-2.417832	1.259492
C	-0.743897	0.059131	-2.068462
C	-0.158563	-1.349733	2.757657
C	-2.507869	-2.542956	0.043599
C	-0.917334	2.059286	0.778245
C	2.567898	-2.144058	-1.801589
H	1.898429	-1.441847	0.779446
H	2.492025	0.057905	1.465853
H	3.907784	-0.467428	-0.331695
H	2.959040	0.937901	-0.816490
H	-2.657195	-1.834351	-1.968435
H	-2.164403	-3.028753	2.099878
H	-1.276339	-0.257038	-2.964396
H	-1.015928	1.101278	-1.888903
H	0.322675	0.036856	-2.281149
H	-0.729201	-1.857822	3.533349
H	0.847028	-1.773527	2.770294
H	-0.062753	-0.303556	3.050243
H	-3.313385	-3.256578	-0.069711
H	-1.690125	1.348252	0.503213
H	-1.096792	2.379388	1.805155
H	3.565458	-2.495204	-1.505412
H	2.377327	-2.483365	-2.818798
H	1.830295	-2.623200	-1.146723

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	1.777659
O2	C17	1.400124
O2	C9	1.400260
O3	C10	1.209501
N4	C6	1.460132
N4	C10	1.363300
N4	C5	1.425053
C5	C7	1.399730
C5	C8	1.399900
C6	C9	1.523351
C6	H19	1.092486
C6	H18	1.090544
C7	C13	1.499848
C7	C11	1.391843
C8	C14	1.501742
C8	C12	1.389865
C9	H21	1.089295
C9	H20	1.101610
C10	C16	1.523274
C11	C15	1.383780
C11	H22	1.082842
C12	H23	1.082998
C12	C15	1.383973
C13	H25	1.091931
C13	H24	1.089107
C13	H26	1.087800
C14	H28	1.091318
C14	H29	1.090538
C14	H27	1.088798
C15	H30	1.082105
C16	H32	1.090511
C16	H31	1.085550
C17	H35	1.096579
C17	H33	1.098249
C17	H34	1.089110

Total SCF energy

	Value	Units
Total Energy	-1171.70065004	Eh
Nuclear Repulsion	1417.34593232	Eh
Electronic Energy	-2589.04658236	Eh
One Electron Energy	-4418.27310354	Eh
Two Electron Energy	1829.22652118	Eh
Potential Energy	-2339.56690641	Eh
Kinetic Energy	1167.86625636	Eh
Virial Ratio	2.00328325
Dispersion correction	-0.019660121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89361	-7.29116	-0.39755
y	-20.40266	18.44560	-1.95707
z	0.53530	-0.03196	0.50334
μ [Debye]			5.23481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70065004	Eh
Final Single Point Energy	-1171.72031016
Nuclear Repulsion	1417.34593232	Eh
Dispersion correction	-0.019660121	Eh

Report data

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