acetochlor_CONF14_gas

Title:	acetochlor_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369194
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_CONF14_gas
Cl	1.166773	-1.692642	-2.357520
O	-2.501186	0.570215	1.336124
O	-1.825910	-1.945777	-0.695945
N	-0.668863	-0.111036	-0.050684
C	0.580789	0.495493	0.274825
C	1.198519	1.343996	-0.646532
C	1.150523	0.241908	1.530378
C	0.592925	1.694313	-1.979788
C	-1.883466	0.677683	0.099324
C	2.422637	1.911913	-0.300528
C	2.373800	0.823927	1.832458
C	3.010531	1.652306	0.921532
C	0.462293	-0.633098	2.536716
C	-0.765275	-1.398667	-0.488883
C	0.116709	3.144879	-2.040895
C	0.535218	-2.143230	-0.748832
C	-3.597410	-0.318926	1.469508
C	-3.274791	-1.508417	2.351117
H	1.341799	1.528330	-2.757483
H	-0.231938	1.025034	-2.220092
H	-2.563220	0.416370	-0.717306
H	-1.585699	1.719998	-0.017328
H	2.922116	2.560980	-1.010062
H	2.829818	0.629917	2.795159
H	3.965796	2.096094	1.169404
H	1.045449	-0.696289	3.453972
H	-0.523627	-0.244911	2.785962
H	0.316639	-1.654582	2.177889
H	0.931814	3.843599	-1.851724
H	-0.658589	3.346493	-1.301213
H	-0.295021	3.374805	-3.023724
H	0.318389	-3.207967	-0.766739
H	1.318038	-1.938257	-0.022808
H	-4.417448	0.251971	1.915317
H	-3.938835	-0.665573	0.489462
H	-2.520176	-2.150437	1.900454
H	-2.925255	-1.190347	3.333827
H	-4.172852	-2.109861	2.498618

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	1.785992
O2	C9	1.386651
O2	C17	1.417769
O3	C14	1.211260
N4	C9	1.455967
N4	C14	1.363564
N4	C5	1.426697
C5	C7	1.401897
C5	C6	1.396584
C6	C10	1.393095
C6	C8	1.505669
C7	C11	1.387950
C7	C13	1.500671
C8	H19	1.092324
C8	H20	1.089073
C8	C15	1.527959
C9	H21	1.094182
C9	H22	1.090272
C10	C12	1.380741
C10	H23	1.083608
C11	C12	1.386155
C11	H24	1.082768
C12	H25	1.082090
C13	H28	1.092429
C13	H26	1.088771
C13	H27	1.088509
C14	C16	1.520931
C15	H31	1.090110
C15	H30	1.090351
C15	H29	1.090134
C16	H32	1.086738
C16	H33	1.087167
C17	H35	1.094178
C17	C18	1.515324
C17	H34	1.094135
C18	H36	1.088453
C18	H37	1.090442
C18	H38	1.090873

Total SCF energy

	Value	Units
Total Energy	-1211.02503911	Eh
Nuclear Repulsion	1569.26675825	Eh
Electronic Energy	-2780.29179736	Eh
One Electron Energy	-4774.05805157	Eh
Two Electron Energy	1993.76625420	Eh
Potential Energy	-2418.01103244	Eh
Kinetic Energy	1206.98599332	Eh
Virial Ratio	2.00334639
Dispersion correction	-0.022266917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.21561	9.72566	0.51005
y	9.06207	-8.52328	0.53879
z	11.93588	-11.42064	0.51524
μ [Debye]			2.29596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02503911	Eh
Final Single Point Energy	-1211.04730603
Nuclear Repulsion	1569.26675825	Eh
Dispersion correction	-0.022266917	Eh

Report data

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