acetochlor_CONF123_octanol

Title:	acetochlor_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369153
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_CONF123_octanol
Cl	1.554899	-1.844108	-2.263958
O	-2.417015	-0.138441	1.253374
O	-1.441194	-2.421892	-0.706380
N	-0.573330	-0.421501	-0.115746
C	0.552587	0.380646	0.244656
C	1.060542	1.290064	-0.688302
C	1.100041	0.263671	1.530652
C	0.463850	1.483844	-2.057079
C	-1.885440	0.159829	-0.006594
C	2.152288	2.073205	-0.318716
C	2.191676	1.062026	1.855036
C	2.716544	1.960117	0.938580
C	0.545869	-0.673996	2.563733
C	-0.468944	-1.724966	-0.484875
C	-0.249470	2.826611	-2.197793
C	0.927421	-2.296172	-0.648327
C	-3.687903	0.443438	1.462745
C	-4.135750	0.136162	2.869841
H	1.264543	1.429758	-2.798261
H	-0.227542	0.678331	-2.301023
H	-2.524883	-0.221138	-0.809712
H	-1.791754	1.242148	-0.140629
H	2.566345	2.775066	-1.033341
H	2.633809	0.977459	2.840332
H	3.569118	2.570728	1.207596
H	0.276958	-1.651951	2.165927
H	1.274645	-0.835534	3.356605
H	-0.351772	-0.263778	3.028046
H	-1.065689	2.928283	-1.481137
H	-0.673367	2.930821	-3.197746
H	0.432760	3.663527	-2.041736
H	0.868938	-3.380633	-0.608296
H	1.643123	-1.951005	0.092546
H	-3.641942	1.529604	1.309913
H	-4.413129	0.051457	0.738294
H	-3.440774	0.542682	3.605536
H	-5.113282	0.582995	3.051990
H	-4.223415	-0.937725	3.035690

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	1.791188
O2	C9	1.399663
O2	C17	1.413356
O3	C14	1.216569
N4	C9	1.439268
N4	C14	1.358740
N4	C5	1.428642
C5	C7	1.402560
C5	C6	1.398381
C6	C10	1.393489
C6	C8	1.505703
C7	C11	1.390778
C7	C13	1.501194
C8	H19	1.092422
C8	C15	1.526974
C8	H20	1.089212
C9	H22	1.094604
C9	H21	1.094999
C10	C12	1.382739
C10	H23	1.083855
C11	C12	1.386342
C11	H24	1.083255
C12	H25	1.082635
C13	H26	1.089476
C13	H27	1.088970
C13	H28	1.090699
C14	C16	1.517507
C15	H30	1.091079
C15	H29	1.090938
C15	H31	1.090972
C16	H32	1.086774
C16	H33	1.086399
C17	H34	1.097828
C17	H35	1.097466
C17	C18	1.508279
C18	H38	1.090149
C18	H37	1.090141
C18	H36	1.090641

Solvation input


CPCM Dielectric	-0.02593158Eh
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	-1211.04854711	Eh
Nuclear Repulsion	1549.24683438	Eh
Electronic Energy	-2760.29538149	Eh
One Electron Energy	-4734.48077238	Eh
Two Electron Energy	1974.18539089	Eh
Potential Energy	-2418.00311327	Eh
Kinetic Energy	1206.95456617	Eh
Virial Ratio	2.00339199
Dispersion correction	-0.020477067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.49142	13.92743	0.43600
y	15.01143	-13.28140	1.73003
z	12.59056	-11.73713	0.85343
μ [Debye]			5.02701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04854711	Eh
Final Single Point Energy	-1211.06902418
CPCM Dielectric	-0.02593158	Eh
Nuclear Repulsion	1549.24683438	Eh
Dispersion correction	-0.020477067	Eh

Report data

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