acetochlor_CONF46_gas

Title:	acetochlor_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369174
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_CONF46_gas
Cl	1.772206	-1.713416	-2.270599
O	-2.451558	-0.062983	1.152377
O	-1.082809	-2.914125	-0.797017
N	-0.632252	-0.769467	-0.190978
C	0.322582	0.194341	0.243398
C	0.714818	1.222289	-0.617424
C	0.820026	0.109705	1.552859
C	0.175711	1.376539	-2.014244
C	-2.037454	-0.399936	-0.131630
C	1.630705	2.161293	-0.149793
C	1.730749	1.067772	1.978209
C	2.136336	2.088478	1.133428
C	0.411994	-0.997216	2.482292
C	-0.282255	-2.042903	-0.548341
C	-0.747427	2.586667	-2.153247
C	1.207909	-2.320925	-0.687780
C	-2.529595	1.319587	1.437591
C	-2.874124	1.485830	2.899262
H	1.018193	1.488290	-2.700598
H	-0.342077	0.473005	-2.332646
H	-2.608596	-1.262673	-0.467396
H	-2.216402	0.427493	-0.828727
H	1.955558	2.956088	-0.810890
H	2.126360	1.012527	2.984779
H	2.849667	2.825426	1.478415
H	0.862169	-1.953946	2.204634
H	0.738440	-0.782306	3.498844
H	-0.665928	-1.142159	2.494943
H	-0.231398	3.515613	-1.909792
H	-1.610057	2.513888	-1.489667
H	-1.120299	2.673502	-3.173824
H	1.354372	-3.397569	-0.674946
H	1.826355	-1.855529	0.075324
H	-1.583865	1.829370	1.220160
H	-3.301375	1.790039	0.812582
H	-2.090104	1.075049	3.535549
H	-2.981345	2.543402	3.139315
H	-3.811369	0.986825	3.144393

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	1.786845
O2	C9	1.390573
O2	C17	1.413838
O3	C14	1.209030
N4	C9	1.454190
N4	C14	1.368154
N4	C5	1.424541
C5	C7	1.403318
C5	C6	1.396976
C6	C10	1.392572
C6	C8	1.505170
C7	C13	1.501869
C7	C11	1.388608
C8	H19	1.092404
C8	C15	1.528370
C8	H20	1.088971
C9	H21	1.087776
C9	H22	1.096634
C10	C12	1.381166
C10	H23	1.083641
C11	H24	1.082933
C11	C12	1.385639
C12	H25	1.082104
C13	H27	1.089097
C13	H26	1.093199
C13	H28	1.087697
C14	C16	1.522277
C15	H29	1.090182
C15	H31	1.090024
C15	H30	1.090764
C16	H32	1.086636
C16	H33	1.086921
C17	H34	1.096157
C17	C18	1.510900
C17	H35	1.098911
C18	H38	1.089735
C18	H37	1.089762
C18	H36	1.090087

Total SCF energy

	Value	Units
Total Energy	-1211.02461347	Eh
Nuclear Repulsion	1580.60853556	Eh
Electronic Energy	-2791.63314903	Eh
One Electron Energy	-4796.49566119	Eh
Two Electron Energy	2004.86251216	Eh
Potential Energy	-2418.01664236	Eh
Kinetic Energy	1206.99202888	Eh
Virial Ratio	2.00334102
Dispersion correction	-0.022720615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37905	11.81160	0.43256
y	17.57906	-16.09676	1.48230
z	12.75445	-12.07234	0.68212
μ [Debye]			4.29075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02461347	Eh
Final Single Point Energy	-1211.04733409
Nuclear Repulsion	1580.60853556	Eh
Dispersion correction	-0.022720615	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License