dimethachlor_CONF33_gas

Title:	dimethachlor_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368349
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_CONF33_gas
Cl	-1.597891	2.436712	1.610377
O	2.228072	-1.427515	-1.561616
O	1.297667	2.885381	-0.115866
N	0.763896	0.692871	-0.087961
C	-0.225421	-0.328431	-0.050000
C	2.185958	0.357419	0.013805
C	-0.846884	-0.722541	-1.241188
C	-0.534402	-0.937394	1.169257
C	2.495231	-1.101546	-0.228661
C	0.452379	2.018354	-0.106854
C	-1.800311	-1.732244	-1.184937
C	-1.488590	-1.949887	1.181959
C	-0.523617	-0.064691	-2.549960
C	0.156315	-0.543505	2.441629
C	-2.118847	-2.344648	0.015902
C	-1.022367	2.393150	-0.081095
C	2.146908	-2.804199	-1.793313
H	2.562134	0.629975	1.004797
H	2.739219	0.964872	-0.703689
H	1.926440	-1.745667	0.455872
H	3.557905	-1.256077	0.011583
H	-2.294164	-2.044992	-2.096615
H	-1.741518	-2.426204	2.121036
H	-0.933897	-0.639220	-3.379403
H	-0.949224	0.939203	-2.622366
H	0.549630	0.025708	-2.699688
H	-0.431634	-0.843093	3.307831
H	1.130990	-1.029114	2.533773
H	0.317980	0.530159	2.510357
H	-2.862218	-3.130645	0.041953
H	-1.122050	3.396248	-0.487598
H	-1.672052	1.710806	-0.621880
H	1.917385	-2.951296	-2.847723
H	1.352339	-3.271948	-1.198567
H	3.089376	-3.321662	-1.572623

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	1.787233
O2	C17	1.398403
O2	C9	1.397998
O3	C10	1.210921
N4	C6	1.464631
N4	C10	1.361729
N4	C5	1.422409
C5	C7	1.400167
C5	C8	1.397459
C6	H18	1.094468
C6	H19	1.090823
C6	C9	1.510966
C7	C13	1.500051
C7	C11	1.389852
C8	C14	1.500390
C8	C12	1.391322
C9	H21	1.100397
C9	H20	1.098636
C10	C16	1.521845
C11	C15	1.385106
C11	H22	1.082986
C12	H23	1.082920
C12	C15	1.383022
C13	H24	1.089215
C13	H25	1.092789
C13	H26	1.087405
C14	H28	1.092839
C14	H29	1.087940
C14	H27	1.088918
C15	H30	1.082160
C16	H31	1.086916
C16	H32	1.086339
C17	H34	1.097202
C17	H33	1.089082
C17	H35	1.097596

Total SCF energy

	Value	Units
Total Energy	-1171.70112529	Eh
Nuclear Repulsion	1446.65483084	Eh
Electronic Energy	-2618.35595613	Eh
One Electron Energy	-4476.97797440	Eh
Two Electron Energy	1858.62201826	Eh
Potential Energy	-2339.57891257	Eh
Kinetic Energy	1167.87778727	Eh
Virial Ratio	2.00327375
Dispersion correction	-0.020964145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64331	-8.87537	-0.23207
y	-17.52263	15.76734	-1.75529
z	-7.66248	7.38856	-0.27393
μ [Debye]			4.55397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70112529	Eh
Final Single Point Energy	-1171.72208944
Nuclear Repulsion	1446.65483084	Eh
Dispersion correction	-0.020964145	Eh

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