acetochlor_CONF204_gas

Title:	acetochlor_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369188
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_CONF204_gas
Cl	1.299820	-3.219232	-2.003405
O	-2.397223	0.426376	0.509008
O	-1.010142	-2.464133	-0.430566
N	-0.276622	-0.501818	0.436137
C	0.738767	0.496451	0.503928
C	0.782357	1.539503	-0.423335
C	1.686307	0.391329	1.532503
C	-0.223969	1.705349	-1.530980
C	-1.461666	-0.325728	1.222752
C	1.809509	2.475276	-0.306512
C	2.683558	1.351092	1.621271
C	2.748124	2.387644	0.702590
C	1.640130	-0.749487	2.507183
C	-0.163861	-1.612714	-0.366002
C	-1.100889	2.939144	-1.332931
C	1.133100	-1.671929	-1.169153
C	-3.606535	0.595110	1.205596
C	-4.561035	1.395166	0.350249
H	0.311185	1.792219	-2.481075
H	-0.865350	0.830030	-1.612612
H	-1.182909	0.190439	2.151928
H	-1.865314	-1.309598	1.484520
H	1.868926	3.285014	-1.024043
H	3.422274	1.281278	2.409888
H	3.536826	3.124955	0.774335
H	2.467572	-0.689471	3.211828
H	0.718189	-0.758023	3.090043
H	1.704880	-1.718283	2.009300
H	-1.651976	2.867713	-0.397533
H	-1.823816	3.028889	-2.143745
H	-0.511997	3.856429	-1.309838
H	2.003939	-1.527134	-0.530320
H	1.148375	-0.875205	-1.913883
H	-4.049314	-0.380921	1.449354
H	-3.434527	1.111261	2.161791
H	-5.508722	1.526427	0.872066
H	-4.160728	2.383758	0.127527
H	-4.762232	0.886973	-0.591763

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	1.765763
O2	C17	1.405753
O2	C9	1.396552
O3	C14	1.202196
N4	C14	1.374857
N4	C9	1.433213
N4	C5	1.425535
C5	C6	1.396307
C5	C7	1.402444
C6	C10	1.394403
C6	C8	1.505681
C7	C13	1.501198
C7	C11	1.386915
C8	C15	1.526585
C8	H20	1.088217
C8	H19	1.093900
C9	H21	1.098864
C9	H22	1.095196
C10	C12	1.380929
C10	H23	1.083539
C11	C12	1.386573
C11	H24	1.082817
C12	H25	1.082047
C13	H28	1.091167
C13	H27	1.090768
C13	H26	1.088479
C14	C16	1.526652
C15	H29	1.088011
C15	H31	1.090293
C15	H30	1.089999
C16	H33	1.090699
C16	H32	1.089694
C17	H34	1.099140
C17	H35	1.100140
C17	C18	1.510887
C18	H38	1.089095
C18	H37	1.089571
C18	H36	1.089786

Total SCF energy

	Value	Units
Total Energy	-1211.02661136	Eh
Nuclear Repulsion	1531.24155990	Eh
Electronic Energy	-2742.26817126	Eh
One Electron Energy	-4697.87422909	Eh
Two Electron Energy	1955.60605784	Eh
Potential Energy	-2418.02574035	Eh
Kinetic Energy	1206.99912899	Eh
Virial Ratio	2.00333677
Dispersion correction	-0.020118678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.66486	13.97114	0.30628
y	22.25814	-20.62029	1.63785
z	10.05596	-9.01151	1.04445
μ [Debye]			4.99851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02661136	Eh
Final Single Point Energy	-1211.04673004
Nuclear Repulsion	1531.2415599	Eh
Dispersion correction	-0.020118678	Eh

Report data

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