dimethachlor_CONF41_gas

Title:	dimethachlor_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368344
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_CONF41_gas
Cl	-1.551229	2.341543	1.740019
O	3.713335	-1.231910	-0.738094
O	1.476478	2.406135	0.027782
N	0.528225	0.356766	0.128577
C	-0.618316	-0.475394	-0.005071
C	1.824239	-0.286927	0.292284
C	-1.211610	-0.653244	-1.260714
C	-1.106884	-1.140884	1.126942
C	2.519989	-0.564598	-1.030345
C	0.481408	1.717655	0.061384
C	-2.312294	-1.498860	-1.361790
C	-2.204750	-1.979147	0.980885
C	-0.733317	0.060236	-2.493952
C	-0.468220	-0.982856	2.474994
C	-2.806900	-2.158578	-0.252469
C	-0.895721	2.364582	0.079065
C	4.467102	-1.537297	-1.874306
H	1.673446	-1.231213	0.815740
H	2.459834	0.340048	0.916942
H	2.706490	0.381003	-1.559281
H	1.872370	-1.181062	-1.673242
H	-2.780453	-1.643262	-2.327946
H	-2.596017	-2.492440	1.850502
H	-0.853512	-0.571800	-3.373471
H	-1.314042	0.967588	-2.679786
H	0.311874	0.355780	-2.442064
H	-1.184530	-1.200797	3.265739
H	0.368376	-1.673442	2.602230
H	-0.090427	0.023982	2.638033
H	-3.662623	-2.813823	-0.348212
H	-0.785255	3.403362	-0.219785
H	-1.624775	1.875941	-0.561973
H	5.369047	-2.054115	-1.548717
H	4.766871	-0.638617	-2.428487
H	3.926566	-2.194235	-2.568475

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	1.785774
O2	C9	1.398138
O2	C17	1.397284
O3	C10	1.210495
N4	C6	1.456294
N4	C10	1.363351
N4	C5	1.422993
C5	C7	1.400096
C5	C8	1.401081
C6	C9	1.520038
C6	H19	1.089622
C6	H18	1.090147
C7	C13	1.502895
C7	C11	1.391685
C8	C14	1.500036
C8	C12	1.389002
C9	H20	1.099417
C9	H21	1.101251
C10	C16	1.521615
C11	H22	1.083274
C11	C15	1.382192
C12	H23	1.082956
C12	C15	1.384176
C13	H24	1.089711
C13	H25	1.093190
C13	H26	1.087411
C14	H28	1.092241
C14	H29	1.087673
C14	H27	1.088979
C15	H30	1.082023
C16	H31	1.086544
C16	H32	1.086839
C17	H33	1.089318
C17	H34	1.097544
C17	H35	1.098006

Total SCF energy

	Value	Units
Total Energy	-1171.70197715	Eh
Nuclear Repulsion	1403.40363100	Eh
Electronic Energy	-2575.10560815	Eh
One Electron Energy	-4390.28909456	Eh
Two Electron Energy	1815.18348641	Eh
Potential Energy	-2339.57173825	Eh
Kinetic Energy	1167.86976110	Eh
Virial Ratio	2.00328137
Dispersion correction	-0.018621568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.75391	-10.44890	-0.69499
y	-13.48070	12.40042	-1.08029
z	-11.58715	10.66265	-0.92450
μ [Debye]			4.02274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70197715	Eh
Final Single Point Energy	-1171.72059872
Nuclear Repulsion	1403.403631	Eh
Dispersion correction	-0.018621568	Eh

Report data

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