metazachlor_CONF28_gas

Title:	metazachlor_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367472
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
metazachlor_CONF28_gas
Cl	2.320043	-2.971286	-1.302416
O	-0.060291	-2.526310	0.272746
N	0.063171	-0.289943	0.573301
N	-2.350730	-0.192214	0.749615
N	-2.956431	0.990349	0.662807
C	0.693339	0.952219	0.272223
C	-1.093760	-0.299085	1.441003
C	0.348401	1.651862	-0.886819
C	1.646902	1.442852	1.172098
C	0.503627	-1.481247	0.062361
C	0.992119	2.861704	-1.133777
C	2.258921	2.656867	0.892765
C	-0.693673	1.161451	-1.848034
C	2.007396	0.675854	2.411760
C	1.933619	3.362652	-0.254290
C	-3.013427	-1.165193	0.086765
C	1.764669	-1.377446	-0.789039
C	-4.122605	-0.574519	-0.461282
C	-4.032198	0.771767	-0.063728
H	-1.038102	0.555883	2.110719
H	-1.089821	-1.214341	2.029413
H	0.743100	3.418511	-2.028669
H	3.000152	3.050215	1.576935
H	-0.483536	1.513993	-2.857007
H	-0.775860	0.076552	-1.885562
H	-1.676909	1.539137	-1.564884
H	2.847253	1.142511	2.923540
H	1.179876	0.636338	3.122381
H	2.287291	-0.356233	2.197186
H	2.419995	4.306194	-0.463961
H	-2.646959	-2.177515	0.055566
H	1.576509	-0.773104	-1.676917
H	2.567817	-0.887669	-0.237996
H	-4.890361	-1.045750	-1.050211
H	-4.714402	1.580663	-0.273629

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	C17	1.764177
O2	C10	1.205994
N3	C7	1.446195
N3	C6	1.425035
N3	C10	1.369038
N4	N5	1.331490
N4	C7	1.438545
N4	C16	1.351009
N5	C19	1.316399
C6	C8	1.397090
C6	C9	1.399921
C7	H21	1.088088
C7	H20	1.087468
C8	C11	1.392508
C8	C13	1.500118
C9	C12	1.387958
C9	C14	1.501667
C10	C17	1.525085
C11	C15	1.382342
C11	H22	1.082994
C12	H23	1.082698
C12	C15	1.385528
C13	H24	1.089252
C13	H26	1.090676
C13	H25	1.088655
C14	H29	1.090682
C14	H28	1.091482
C14	H27	1.088599
C15	H30	1.082033
C16	H31	1.077065
C16	C18	1.370958
C17	H32	1.090395
C17	H33	1.090219
C18	H34	1.076265
C18	C19	1.406666
C19	H35	1.078783

Total SCF energy

	Value	Units
Total Energy	-1242.87823018	Eh
Nuclear Repulsion	1598.58308296	Eh
Electronic Energy	-2841.46131314	Eh
One Electron Energy	-4873.64077580	Eh
Two Electron Energy	2032.17946266	Eh
Potential Energy	-2481.71652206	Eh
Kinetic Energy	1238.83829188	Eh
Virial Ratio	2.00326107
Dispersion correction	-0.020048966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66887	4.05515	0.38628
y	14.58622	-13.34734	1.23888
z	3.67548	-3.54409	0.13139
μ [Debye]			3.31537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.87823018	Eh
Final Single Point Energy	-1242.89827915
Nuclear Repulsion	1598.58308296	Eh
Dispersion correction	-0.020048966	Eh

Report data

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