acetochlor_CONF27_octanol

Title:	acetochlor_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369144
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_CONF27_octanol
Cl	1.889904	-2.492333	-1.072253
O	-2.392432	0.474273	1.335655
O	-1.473269	-2.389239	-0.546930
N	-0.477513	-0.585882	0.398141
C	0.586677	0.366855	0.421902
C	0.494773	1.552125	-0.319219
C	1.680352	0.108495	1.259435
C	-0.668267	1.867537	-1.225967
C	-1.427326	-0.516563	1.499328
C	1.531101	2.476068	-0.205668
C	2.698303	1.053511	1.331216
C	2.623868	2.231106	0.607507
C	1.774136	-1.121502	2.113897
C	-0.589503	-1.550925	-0.549855
C	-0.251278	2.242988	-2.644175
C	0.461709	-1.574917	-1.644135
C	-3.478886	0.127876	0.491540
C	-4.467502	1.268367	0.486043
H	-1.354624	1.024580	-1.278904
H	-1.239645	2.691882	-0.789560
H	-0.873472	-0.259723	2.402310
H	-1.873565	-1.504046	1.642566
H	1.479918	3.405812	-0.758787
H	3.553775	0.863036	1.968376
H	3.419183	2.962223	0.679244
H	1.126786	-1.930647	1.785896
H	2.795309	-1.502110	2.129341
H	1.507021	-0.888881	3.147471
H	-1.133197	2.423568	-3.260242
H	0.323236	1.444001	-3.115924
H	0.353683	3.149378	-2.674977
H	0.802153	-0.591586	-1.956736
H	0.056188	-2.100776	-2.504685
H	-3.139791	-0.068081	-0.531777
H	-3.957501	-0.790403	0.854333
H	-5.318819	1.011678	-0.145036
H	-4.846325	1.478546	1.487140
H	-4.022710	2.181464	0.087365

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	1.791212
O2	C17	1.418768
O2	C9	1.392830
O3	C14	1.218122
N4	C14	1.357404
N4	C9	1.455872
N4	C5	1.428556
C5	C7	1.401548
C5	C6	1.400918
C6	C10	1.393033
C6	C8	1.508091
C7	C13	1.500598
C7	C11	1.390839
C8	H20	1.093832
C8	C15	1.525174
C8	H19	1.088331
C9	H21	1.089999
C9	H22	1.093055
C10	C12	1.383980
C10	H23	1.083044
C11	H24	1.083552
C11	C12	1.384206
C12	H25	1.082684
C13	H27	1.089906
C13	H28	1.092583
C13	H26	1.086905
C14	C16	1.517587
C15	H29	1.090839
C15	H31	1.090169
C15	H30	1.091327
C16	H33	1.086978
C16	H32	1.086536
C17	H35	1.097236
C17	H34	1.095702
C17	C18	1.509341
C18	H38	1.091114
C18	H37	1.090815
C18	H36	1.090363

Solvation input


CPCM Dielectric	-0.02450387Eh
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	-1211.04819293	Eh
Nuclear Repulsion	1564.51710477	Eh
Electronic Energy	-2775.56529770	Eh
One Electron Energy	-4764.69538487	Eh
Two Electron Energy	1989.13008716	Eh
Potential Energy	-2417.98424241	Eh
Kinetic Energy	1206.93604948	Eh
Virial Ratio	2.00340709
Dispersion correction	-0.021764814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.02400	14.31362	0.28961
y	16.26275	-14.84801	1.41474
z	0.74817	-0.87277	-0.12460
μ [Debye]			3.68420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04819293	Eh
Final Single Point Energy	-1211.06995775
CPCM Dielectric	-0.02450387	Eh
Nuclear Repulsion	1564.51710477	Eh
Dispersion correction	-0.021764814	Eh

Report data

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