dimethachlor_CONF32_gas

Title:	dimethachlor_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368350
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_CONF32_gas
Cl	-1.104193	2.928658	-0.505917
O	2.471279	-1.065909	-1.531686
O	1.565234	2.063110	1.274166
N	0.648927	0.104206	0.626747
C	-0.507178	-0.678904	0.342137
C	1.945654	-0.555346	0.735694
C	-1.030877	-0.739017	-0.949523
C	-1.097432	-1.382262	1.403086
C	2.886137	-0.312229	-0.427239
C	0.582309	1.416713	0.982868
C	-2.169972	-1.517347	-1.157015
C	-2.223891	-2.151057	1.152267
C	-0.432058	-0.024361	-2.123958
C	-0.538870	-1.287818	2.793652
C	-2.760685	-2.217596	-0.124665
C	-0.795440	2.060898	1.023874
C	3.203857	-0.783147	-2.687732
H	1.770386	-1.627675	0.831851
H	2.437119	-0.216727	1.649338
H	3.900284	-0.605415	-0.114032
H	2.926352	0.760099	-0.658396
H	-2.594292	-1.568238	-2.152505
H	-2.690050	-2.695223	1.964249
H	-1.207323	0.500620	-2.681077
H	0.321873	0.703513	-1.845183
H	0.035522	-0.742092	-2.797855
H	-0.486619	-0.256731	3.148036
H	-1.157510	-1.842857	3.497022
H	0.471482	-1.694018	2.860528
H	-3.644193	-2.814209	-0.310264
H	-1.613927	1.362000	1.175394
H	-0.792935	2.800524	1.821015
H	3.125980	0.272031	-2.980678
H	2.804149	-1.393256	-3.496900
H	4.269865	-1.019997	-2.574232

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	1.785664
O2	C17	1.397522
O2	C9	1.399980
O3	C10	1.211951
N4	C6	1.458897
N4	C10	1.361593
N4	C5	1.425076
C5	C7	1.395084
C5	C8	1.403113
C6	H19	1.091305
C6	C9	1.515265
C6	H18	1.090805
C7	C13	1.499538
C7	C11	1.395130
C8	C14	1.501528
C8	C12	1.386674
C9	H21	1.097697
C9	H20	1.101159
C10	C16	1.521462
C11	H22	1.083346
C11	C15	1.380231
C12	H23	1.082929
C12	C15	1.386770
C13	H25	1.084402
C13	H26	1.089911
C13	H24	1.089506
C14	H27	1.091540
C14	H28	1.088813
C14	H29	1.091000
C15	H30	1.082118
C16	H32	1.087422
C16	H31	1.086894
C17	H35	1.097886
C17	H34	1.089382
C17	H33	1.097854

Total SCF energy

	Value	Units
Total Energy	-1171.70205083	Eh
Nuclear Repulsion	1422.99624240	Eh
Electronic Energy	-2594.69829324	Eh
One Electron Energy	-4429.85380677	Eh
Two Electron Energy	1835.15551353	Eh
Potential Energy	-2339.57757363	Eh
Kinetic Energy	1167.87552279	Eh
Virial Ratio	2.00327649
Dispersion correction	-0.019733453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.49787	-8.77492	-0.27705
y	-14.15833	12.98312	-1.17521
z	-1.55285	1.59953	0.04668
μ [Debye]			3.07133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70205083	Eh
Final Single Point Energy	-1171.72178429
Nuclear Repulsion	1422.9962424	Eh
Dispersion correction	-0.019733453	Eh

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