acetochlor_CONF49_gas

Title:	acetochlor_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369172
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_CONF49_gas
Cl	0.923952	-3.197562	-1.985511
O	-2.335072	0.671755	1.077478
O	-1.122999	-2.371956	-0.127997
N	-0.255129	-0.404042	0.591709
C	0.808898	0.543453	0.544896
C	0.810151	1.574445	-0.396548
C	1.843542	0.412434	1.482958
C	-0.282003	1.766442	-1.414133
C	-1.332717	-0.169306	1.538060
C	1.874184	2.474440	-0.384645
C	2.877608	1.336931	1.469280
C	2.895334	2.363638	0.538192
C	1.848369	-0.711588	2.478173
C	-0.250096	-1.543113	-0.172241
C	-1.136805	2.996682	-1.119920
C	0.960341	-1.673838	-1.094084
C	-3.272142	0.087783	0.193829
C	-4.416845	1.056398	0.000281
H	0.173556	1.870071	-2.402885
H	-0.924262	0.888311	-1.465350
H	-0.901914	0.328622	2.407212
H	-1.730121	-1.141240	1.845168
H	1.895711	3.273696	-1.115976
H	3.682151	1.245735	2.188203
H	3.711961	3.073401	0.531031
H	1.747408	-1.688129	2.002370
H	2.777193	-0.720204	3.046005
H	1.032528	-0.628359	3.198333
H	-1.914987	3.113601	-1.874798
H	-0.538920	3.908368	-1.117859
H	-1.616562	2.905610	-0.147672
H	1.891361	-1.623869	-0.529234
H	0.981660	-0.855240	-1.813776
H	-2.812697	-0.144041	-0.774237
H	-3.638340	-0.862795	0.600651
H	-4.071690	2.000034	-0.422341
H	-5.150359	0.632463	-0.685333
H	-4.920118	1.269665	0.943021

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	1.765701
O2	C9	1.387168
O2	C17	1.414199
O3	C14	1.204532
N4	C14	1.371542
N4	C9	1.453230
N4	C5	1.425515
C5	C6	1.396160
C5	C7	1.402717
C6	C10	1.393664
C6	C8	1.505039
C7	C13	1.501300
C7	C11	1.387146
C8	H20	1.089144
C8	C15	1.526676
C8	H19	1.093574
C9	H21	1.090389
C9	H22	1.094030
C10	H23	1.083568
C10	C12	1.380816
C11	C12	1.386134
C11	H24	1.082800
C12	H25	1.081986
C13	H27	1.088679
C13	H28	1.091400
C13	H26	1.090969
C14	C16	1.527102
C15	H30	1.090249
C15	H29	1.090449
C15	H31	1.087992
C16	H33	1.090190
C16	H32	1.090115
C17	H34	1.096350
C17	H35	1.096906
C17	C18	1.511959
C18	H36	1.090041
C18	H38	1.089736
C18	H37	1.089876

Total SCF energy

	Value	Units
Total Energy	-1211.02819451	Eh
Nuclear Repulsion	1545.48354777	Eh
Electronic Energy	-2756.51174228	Eh
One Electron Energy	-4726.24571290	Eh
Two Electron Energy	1969.73397062	Eh
Potential Energy	-2418.02245322	Eh
Kinetic Energy	1206.99425871	Eh
Virial Ratio	2.00334213
Dispersion correction	-0.021459778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12422	11.75417	0.62995
y	20.25957	-18.92707	1.33251
z	6.72211	-6.24346	0.47865
μ [Debye]			3.93898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02819451	Eh
Final Single Point Energy	-1211.04965428
Nuclear Repulsion	1545.48354777	Eh
Dispersion correction	-0.021459778	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License