acetochlor_CONF97_gas

Title:	acetochlor_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369159
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_CONF97_gas
Cl	2.045737	-2.537241	-0.863316
O	-2.463712	0.384787	0.527821
O	-1.471887	-2.313129	-0.931966
N	-0.423566	-0.657366	0.203884
C	0.635281	0.293393	0.292569
C	0.701121	1.366109	-0.601656
C	1.582922	0.134616	1.312695
C	-0.322999	1.613950	-1.680014
C	-1.542143	-0.503213	1.088674
C	1.763439	2.258727	-0.479638
C	2.612780	1.059996	1.411219
C	2.710449	2.111779	0.515468
C	1.495781	-0.992287	2.298888
C	-0.508206	-1.599656	-0.788042
C	-1.132480	2.882079	-1.424021
C	0.692429	-1.741496	-1.711678
C	-3.643468	0.499784	1.283073
C	-4.580857	1.462194	0.590698
H	0.190037	1.699276	-2.642602
H	-1.016728	0.780587	-1.771494
H	-1.171606	-0.119080	2.047576
H	-1.995897	-1.483936	1.266712
H	1.842181	3.084627	-1.176670
H	3.355380	0.945311	2.191080
H	3.528371	2.815850	0.594303
H	0.777082	-0.774003	3.092349
H	1.193715	-1.927244	1.831587
H	2.458560	-1.157615	2.779923
H	-1.859469	3.040186	-2.220753
H	-0.497181	3.766342	-1.373086
H	-1.674772	2.799869	-0.484310
H	1.060044	-0.792431	-2.094338
H	0.400511	-2.379065	-2.541504
H	-4.126291	-0.481882	1.391817
H	-3.421683	0.857211	2.299763
H	-4.832203	1.111815	-0.409877
H	-5.506553	1.555973	1.158001
H	-4.137480	2.454064	0.504730

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	1.784481
O2	C9	1.397279
O2	C17	1.405508
O3	C14	1.207658
N4	C9	1.434514
N4	C14	1.370763
N4	C5	1.425821
C5	C6	1.398103
C5	C7	1.401389
C6	C8	1.507681
C6	C10	1.392902
C7	C13	1.500027
C7	C11	1.388036
C8	H19	1.094103
C8	H20	1.088174
C8	C15	1.526088
C9	H22	1.095175
C9	H21	1.097428
C10	C12	1.381542
C10	H23	1.083589
C11	C12	1.384975
C11	H24	1.082955
C12	H25	1.082094
C13	H28	1.088885
C13	H26	1.092592
C13	H27	1.088007
C14	C16	1.521429
C15	H30	1.090009
C15	H29	1.090088
C15	H31	1.088070
C16	H32	1.087333
C16	H33	1.086426
C17	H34	1.099369
C17	H35	1.100273
C17	C18	1.511395
C18	H36	1.089537
C18	H38	1.089853
C18	H37	1.089743

Total SCF energy

	Value	Units
Total Energy	-1211.02692365	Eh
Nuclear Repulsion	1559.69821912	Eh
Electronic Energy	-2770.72514276	Eh
One Electron Energy	-4754.97567949	Eh
Two Electron Energy	1984.25053673	Eh
Potential Energy	-2418.02220293	Eh
Kinetic Energy	1206.99527928	Eh
Virial Ratio	2.00334023
Dispersion correction	-0.020918488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87493	16.97752	0.10258
y	18.70003	-17.58908	1.11095
z	5.60819	-5.07879	0.52941
μ [Debye]			3.13889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02692365	Eh
Final Single Point Energy	-1211.04784213
Nuclear Repulsion	1559.69821912	Eh
Dispersion correction	-0.020918488	Eh

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