acetochlor_CONF201_octanol

Title:	acetochlor_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369150
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_octanol
Cl	1.089291	-3.089031	-2.282890
O	-2.648191	0.050326	0.888251
O	-1.151182	-2.502316	-0.565145
N	-0.401167	-0.637988	0.472979
C	0.578910	0.396295	0.570054
C	0.543184	1.487305	-0.308436
C	1.546194	0.289579	1.577755
C	-0.460078	1.576770	-1.432030
C	-1.531063	-0.618876	1.388055
C	1.500672	2.485805	-0.140506
C	2.478244	1.311695	1.712700
C	2.452586	2.404304	0.861395
C	1.592387	-0.901643	2.487743
C	-0.295019	-1.654202	-0.425073
C	-0.967327	2.981934	-1.730756
C	1.006983	-1.672977	-1.214962
C	-2.768370	1.405386	1.295027
C	-3.977070	2.010985	0.625675
H	-0.000685	1.171335	-2.340566
H	-1.311959	0.930027	-1.226135
H	-1.191187	-0.170304	2.326113
H	-1.821499	-1.648600	1.594129
H	1.506284	3.342778	-0.801377
H	3.232745	1.246430	2.487177
H	3.183378	3.194988	0.974635
H	0.759160	-0.912383	3.193463
H	1.553720	-1.842211	1.935978
H	2.509239	-0.900349	3.075720
H	-1.396614	3.454294	-0.845594
H	-1.744771	2.940410	-2.494377
H	-0.184636	3.638047	-2.112171
H	1.864018	-1.707217	-0.542035
H	1.108623	-0.784557	-1.836113
H	-2.874664	1.459059	2.386035
H	-1.872374	1.979380	1.035368
H	-4.086554	3.049633	0.939979
H	-3.884103	2.000808	-0.461850
H	-4.892790	1.482905	0.896039

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	1.775515
O2	C9	1.394851
O2	C17	1.419893
O3	C14	1.213232
N4	C14	1.360315
N4	C9	1.454096
N4	C5	1.428186
C5	C6	1.401187
C5	C7	1.400888
C6	C10	1.393552
C6	C8	1.508974
C7	C13	1.499741
C7	C11	1.389838
C8	C15	1.523491
C8	H20	1.089206
C8	H19	1.095836
C9	H21	1.093931
C9	H22	1.089565
C10	C12	1.384409
C10	H23	1.082213
C11	C12	1.385342
C11	H24	1.083211
C12	H25	1.082618
C13	H28	1.089191
C13	H26	1.091981
C13	H27	1.091150
C14	C16	1.522986
C15	H31	1.090214
C15	H29	1.091294
C15	H30	1.090532
C16	H33	1.088783
C16	H32	1.090189
C17	H34	1.097487
C17	C18	1.508555
C17	H35	1.095309
C18	H37	1.091539
C18	H36	1.090671
C18	H38	1.091104

Solvation input


CPCM Dielectric	-0.03098985Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04842153	Eh
Nuclear Repulsion	1542.42975104	Eh
Electronic Energy	-2753.47817257	Eh
One Electron Energy	-4720.06762555	Eh
Two Electron Energy	1966.58945298	Eh
Potential Energy	-2417.97434048	Eh
Kinetic Energy	1206.92591894	Eh
Virial Ratio	2.00341570
Dispersion correction	-0.021169944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.37590	10.72884	1.35294
y	24.50883	-21.83813	2.67071
z	10.59678	-9.05629	1.54049
μ [Debye]			8.55807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04842153	Eh
Final Single Point Energy	-1211.06959148
CPCM Dielectric	-0.03098985	Eh
Nuclear Repulsion	1542.42975104	Eh
Dispersion correction	-0.021169944	Eh

Report data

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