acetochlor_CONF8_water

Title:	acetochlor_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369107
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_CONF8_water
Cl	0.530269	-1.722344	-2.480323
O	-2.356085	0.555424	1.054368
O	-1.236889	-2.641022	0.165977
N	-0.310329	-0.637774	0.683944
C	0.799303	0.261439	0.596551
C	0.832841	1.269755	-0.367975
C	1.832799	0.104252	1.533824
C	-0.261223	1.510606	-1.373389
C	-1.383241	-0.280741	1.603057
C	1.942687	2.117281	-0.386786
C	2.913380	0.973320	1.484316
C	2.970287	1.975534	0.525393
C	1.794960	-0.999766	2.547586
C	-0.315730	-1.845408	0.067481
C	-0.981607	2.835123	-1.136072
C	0.883501	-2.202499	-0.790632
C	-3.274146	-0.072469	0.170966
C	-4.329379	0.931781	-0.224837
H	0.180412	1.520891	-2.372185
H	-0.979328	0.693662	-1.373692
H	-0.937816	0.274443	2.427464
H	-1.822424	-1.197661	2.003543
H	1.993896	2.899484	-1.134960
H	3.718602	0.861239	2.199645
H	3.820852	2.643920	0.491199
H	2.669019	-0.954824	3.195134
H	0.910970	-0.948620	3.185230
H	1.790401	-1.984893	2.075555
H	-1.422236	2.878667	-0.140673
H	-1.783417	2.969880	-1.862874
H	-0.302642	3.682734	-1.235034
H	1.013980	-3.281472	-0.774870
H	1.813729	-1.725013	-0.498713
H	-2.764836	-0.440721	-0.725830
H	-3.734771	-0.936731	0.663974
H	-3.894839	1.784441	-0.748416
H	-5.044727	0.460526	-0.898610
H	-4.880283	1.301009	0.640843

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	1.791753
O2	C9	1.395226
O2	C17	1.420382
O3	C14	1.221162
N4	C9	1.457183
N4	C14	1.355889
N4	C5	1.430910
C5	C6	1.395757
C5	C7	1.404031
C6	C8	1.505272
C6	C10	1.396572
C7	C13	1.499333
C7	C11	1.387583
C8	H19	1.092127
C8	H20	1.087691
C8	C15	1.526309
C9	H21	1.089165
C9	H22	1.092709
C10	H23	1.083618
C10	C12	1.381349
C11	C12	1.388238
C11	H24	1.082885
C12	H25	1.082298
C13	H26	1.088723
C13	H27	1.091166
C13	H28	1.092387
C14	C16	1.517243
C15	H30	1.090550
C15	H31	1.090519
C15	H29	1.089435
C16	H32	1.086948
C16	H33	1.085603
C17	H35	1.096440
C17	H34	1.095102
C17	C18	1.509535
C18	H37	1.089850
C18	H36	1.090866
C18	H38	1.090517

Solvation input


CPCM Dielectric	-0.02953235Eh
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	-1211.04049289	Eh
Nuclear Repulsion	1572.33685178	Eh
Electronic Energy	-2783.37734466	Eh
One Electron Energy	-4780.54764940	Eh
Two Electron Energy	1997.17030474	Eh
Potential Energy	-2417.97525291	Eh
Kinetic Energy	1206.93476002	Eh
Virial Ratio	2.00340179
Dispersion correction	-0.022494564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07235	10.44814	1.37579
y	13.01999	-12.30898	0.71101
z	8.32165	-7.48234	0.83931
μ [Debye]			4.47730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04049289	Eh
Final Single Point Energy	-1211.06298745
CPCM Dielectric	-0.02953235	Eh
Nuclear Repulsion	1572.33685178	Eh
Dispersion correction	-0.022494564	Eh

Report data

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