acetochlor_CONF201_water

Title:	acetochlor_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369124
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_CONF201_water
Cl	1.097275	-3.082093	-2.270322
O	-2.654808	0.044363	0.885499
O	-1.158994	-2.493095	-0.573791
N	-0.402667	-0.640740	0.483168
C	0.577528	0.394941	0.575886
C	0.543870	1.480292	-0.308505
C	1.547076	0.288794	1.581156
C	-0.461504	1.574833	-1.429348
C	-1.533554	-0.620614	1.395140
C	1.509553	2.473344	-0.152007
C	2.485494	1.305786	1.706522
C	2.465264	2.392108	0.846033
C	1.592589	-0.902774	2.489866
C	-0.296050	-1.649164	-0.419899
C	-1.005026	2.976766	-1.679271
C	1.005669	-1.662893	-1.206645
C	-2.765354	1.406791	1.280183
C	-3.953903	2.023119	0.586307
H	0.009564	1.210783	-2.348815
H	-1.296767	0.900883	-1.244175
H	-1.200849	-0.162945	2.330391
H	-1.822263	-1.648281	1.608958
H	1.518103	3.323613	-0.821420
H	3.241774	1.239557	2.478753
H	3.202369	3.177732	0.950300
H	0.732717	-0.942632	3.160895
H	1.604230	-1.839183	1.929570
H	2.486307	-0.876356	3.111232
H	-1.440385	3.405885	-0.775845
H	-1.785592	2.941687	-2.439386
H	-0.239152	3.663248	-2.039448
H	1.861722	-1.690045	-0.532714
H	1.099490	-0.776354	-1.831365
H	-2.886772	1.467165	2.368248
H	-1.857658	1.964374	1.029756
H	-4.055022	3.063714	0.893978
H	-3.839170	2.006797	-0.498390
H	-4.880623	1.508642	0.843001

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	1.775930
O2	C9	1.399692
O2	C17	1.422746
O3	C14	1.216789
N4	C14	1.357872
N4	C9	1.452929
N4	C5	1.428991
C5	C6	1.400452
C5	C7	1.400664
C6	C10	1.393983
C6	C8	1.508643
C7	C13	1.499220
C7	C11	1.389467
C8	C15	1.524235
C8	H20	1.089111
C8	H19	1.095380
C9	H21	1.093091
C9	H22	1.088655
C10	C12	1.384221
C10	H23	1.082194
C11	C12	1.385982
C11	H24	1.082906
C12	H25	1.082313
C13	H27	1.091297
C13	H26	1.091443
C13	H28	1.088818
C14	C16	1.521062
C15	H31	1.089747
C15	H29	1.090807
C15	H30	1.090087
C16	H33	1.088590
C16	H32	1.089838
C17	H34	1.096482
C17	C18	1.507970
C17	H35	1.094315
C18	H37	1.090870
C18	H36	1.089828
C18	H38	1.090591

Solvation input


CPCM Dielectric	-0.03853179Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04021808	Eh
Nuclear Repulsion	1544.22244110	Eh
Electronic Energy	-2755.26265918	Eh
One Electron Energy	-4723.67036759	Eh
Two Electron Energy	1968.40770842	Eh
Potential Energy	-2417.97145746	Eh
Kinetic Energy	1206.93123939	Eh
Virial Ratio	2.00340448
Dispersion correction	-0.021276691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40061	10.89841	1.49780
y	24.51116	-21.68927	2.82189
z	10.54498	-8.92513	1.61985
μ [Debye]			9.10459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04021808	Eh
Final Single Point Energy	-1211.06149477
CPCM Dielectric	-0.03853179	Eh
Nuclear Repulsion	1544.2224411	Eh
Dispersion correction	-0.021276691	Eh

Report data

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