acetochlor_CONF18_octanol

Title:	acetochlor_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369151
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_CONF18_octanol
Cl	0.851308	-3.103234	-1.108657
O	-2.319559	0.303527	1.410577
O	-1.663189	-1.391925	-1.574538
N	-0.644809	0.175744	-0.294350
C	0.548375	0.827270	0.150404
C	0.996382	1.954759	-0.545995
C	1.217598	0.353716	1.285951
C	0.324045	2.470443	-1.790861
C	-1.911291	0.743430	0.155894
C	2.140875	2.603953	-0.089390
C	2.361564	1.027675	1.703050
C	2.821092	2.145307	1.024431
C	0.744782	-0.844616	2.054217
C	-0.644444	-0.868756	-1.162335
C	1.031464	2.015882	-3.064788
C	0.701552	-1.396074	-1.630802
C	-2.871994	-1.002908	1.453373
C	-3.463071	-1.230933	2.824232
H	-0.722185	2.167491	-1.836094
H	0.323534	3.562183	-1.757566
H	-2.669411	0.549599	-0.607489
H	-1.777444	1.821446	0.241390
H	2.498464	3.479130	-0.619471
H	2.897109	0.669057	2.573671
H	3.711233	2.657917	1.366556
H	1.525593	-1.197993	2.726620
H	-0.126816	-0.606639	2.664695
H	0.469219	-1.678218	1.409198
H	2.077388	2.324931	-3.071234
H	0.552272	2.447472	-3.944149
H	1.006358	0.931561	-3.176383
H	1.568441	-0.861108	-1.257957
H	0.721214	-1.386586	-2.719439
H	-3.647952	-1.108445	0.685453
H	-2.106570	-1.759661	1.249406
H	-3.901703	-2.227978	2.872034
H	-2.704922	-1.165355	3.606374
H	-4.249875	-0.508862	3.046734

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	1.791496
O2	C9	1.390837
O2	C17	1.419080
O3	C14	1.217152
N4	C5	1.430378
N4	C9	1.459097
N4	C14	1.358079
C5	C7	1.400564
C5	C6	1.398897
C6	C10	1.392769
C6	C8	1.505875
C7	C11	1.391708
C7	C13	1.499929
C8	H20	1.092248
C8	H19	1.090148
C8	C15	1.526420
C9	H22	1.089653
C9	H21	1.093193
C10	C12	1.383347
C10	H23	1.083878
C11	C12	1.385926
C11	H24	1.083234
C12	H25	1.082668
C13	H26	1.089342
C13	H27	1.090413
C13	H28	1.089439
C14	C16	1.519615
C15	H29	1.090647
C15	H30	1.090491
C15	H31	1.090337
C16	H33	1.088856
C16	H32	1.084757
C17	C18	1.510173
C17	H34	1.096791
C17	H35	1.095514
C18	H36	1.090313
C18	H37	1.091255
C18	H38	1.090850

Solvation input


CPCM Dielectric	-0.02479715Eh
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	-1211.04888674	Eh
Nuclear Repulsion	1553.06075651	Eh
Electronic Energy	-2764.10964325	Eh
One Electron Energy	-4741.61933813	Eh
Two Electron Energy	1977.50969488	Eh
Potential Energy	-2417.97724203	Eh
Kinetic Energy	1206.92835529	Eh
Virial Ratio	2.00341406
Dispersion correction	-0.021634274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.53409	6.59049	1.05640
y	12.47746	-10.87140	1.60606
z	5.63768	-5.53499	0.10269
μ [Debye]			4.89319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04888674	Eh
Final Single Point Energy	-1211.07052102
CPCM Dielectric	-0.02479715	Eh
Nuclear Repulsion	1553.06075651	Eh
Dispersion correction	-0.021634274	Eh

Report data

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