acetochlor_CONF4_gas

Title:	acetochlor_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369175
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF4_gas
Cl	1.987123	-2.526848	-0.839785
O	-2.413486	0.545912	1.084394
O	-1.488518	-2.355788	-0.568483
N	-0.429860	-0.567035	0.339246
C	0.663439	0.348831	0.324867
C	0.685279	1.413726	-0.580698
C	1.696021	0.165654	1.254016
C	-0.425707	1.692906	-1.558124
C	-1.437880	-0.397919	1.374829
C	1.777422	2.276393	-0.560813
C	2.759655	1.058262	1.249630
C	2.807048	2.104413	0.344494
C	1.671559	-0.945724	2.262201
C	-0.551905	-1.589445	-0.560832
C	-1.250893	2.910973	-1.149278
C	0.563387	-1.749552	-1.584286
C	-3.432761	0.128027	0.197891
C	-4.537208	1.160280	0.214639
H	0.006611	1.862694	-2.547975
H	-1.088585	0.834473	-1.659887
H	-0.931803	-0.037381	2.269672
H	-1.873313	-1.378696	1.586760
H	1.813787	3.096925	-1.267801
H	3.567399	0.920508	1.957780
H	3.649779	2.783115	0.343858
H	1.156927	-0.637054	3.176022
H	1.176178	-1.840408	1.891282
H	2.684756	-1.226983	2.547068
H	-2.053017	3.093798	-1.865106
H	-0.635902	3.809856	-1.102863
H	-1.695299	2.758636	-0.167768
H	0.893888	-0.809812	-2.019647
H	0.201644	-2.408134	-2.369073
H	-3.047412	0.013185	-0.821990
H	-3.820882	-0.852951	0.497732
H	-4.175293	2.136012	-0.109651
H	-5.336526	0.859191	-0.462514
H	-4.963168	1.269296	1.211718

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	1.784796
O2	C9	1.388156
O2	C17	1.414014
O3	C14	1.210200
N4	C9	1.455038
N4	C14	1.367610
N4	C5	1.426296
C5	C6	1.398044
C5	C7	1.401106
C6	C8	1.505853
C6	C10	1.391893
C7	C13	1.500732
C7	C11	1.388555
C8	H19	1.093404
C8	H20	1.089344
C8	C15	1.527015
C9	H21	1.089424
C9	H22	1.093819
C10	H23	1.083710
C10	C12	1.381770
C11	C12	1.384178
C11	H24	1.083006
C12	H25	1.082050
C13	H28	1.089415
C13	H26	1.093248
C13	H27	1.087862
C14	C16	1.522159
C15	H29	1.090522
C15	H30	1.090119
C15	H31	1.088148
C16	H32	1.087144
C16	H33	1.086498
C17	H34	1.096285
C17	H35	1.096750
C17	C18	1.511830
C18	H37	1.090000
C18	H36	1.090046
C18	H38	1.089721

Total SCF energy

	Value	Units
Total Energy	-1211.02796682	Eh
Nuclear Repulsion	1572.06783336	Eh
Electronic Energy	-2783.09580018	Eh
One Electron Energy	-4779.57207805	Eh
Two Electron Energy	1996.47627787	Eh
Potential Energy	-2418.01770846	Eh
Kinetic Energy	1206.98974164	Eh
Virial Ratio	2.00334570
Dispersion correction	-0.022353571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.25590	16.52062	0.26472
y	17.31644	-16.38013	0.93631
z	2.21623	-2.28035	-0.06411
μ [Debye]			2.47857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02796682	Eh
Final Single Point Energy	-1211.0503204
Nuclear Repulsion	1572.06783336	Eh
Dispersion correction	-0.022353571	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License