acetochlor_CONF54_octanol

Title:	acetochlor_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369139
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_CONF54_octanol
Cl	0.876899	-3.268116	-1.744225
O	-2.228381	0.569788	1.552313
O	-1.457908	-1.789489	-0.943348
N	-0.495616	0.039905	-0.013309
C	0.701607	0.761328	0.283835
C	1.191622	1.681194	-0.649495
C	1.353519	0.538241	1.504560
C	0.512628	1.956141	-1.965398
C	-1.767644	0.698785	0.243297
C	2.360058	2.375455	-0.342191
C	2.518320	1.249568	1.769464
C	3.019945	2.162347	0.854019
C	0.833067	-0.439349	2.516018
C	-0.461102	-1.161672	-0.651577
C	-0.141172	3.335169	-2.013942
C	0.935101	-1.655791	-1.003114
C	-2.780233	-0.687633	1.916055
C	-4.117183	-0.981146	1.265655
H	1.258891	1.892269	-2.761417
H	-0.234966	1.195053	-2.189930
H	-2.492097	0.348514	-0.494582
H	-1.622135	1.766835	0.086172
H	2.759671	3.083259	-1.059114
H	3.040862	1.081615	2.703434
H	3.931887	2.702916	1.073761
H	1.576463	-0.619171	3.291425
H	-0.064238	-0.062173	3.006451
H	0.577903	-1.404031	2.075843
H	-0.609232	3.501953	-2.985011
H	0.588440	4.130916	-1.858684
H	-0.914242	3.442113	-1.252192
H	1.572529	-1.716414	-0.122498
H	1.411396	-0.976943	-1.711122
H	-2.074420	-1.501521	1.720868
H	-2.906442	-0.640227	2.999288
H	-4.508577	-1.921153	1.658100
H	-4.846209	-0.199628	1.484742
H	-4.047249	-1.091536	0.183416

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	1.775451
O2	C9	1.393715
O2	C17	1.420548
O3	C14	1.213634
N4	C9	1.455344
N4	C14	1.361016
N4	C5	1.429017
C5	C7	1.401758
C5	C6	1.399061
C6	C8	1.506064
C6	C10	1.393441
C7	C13	1.499867
C7	C11	1.390296
C8	H19	1.092993
C8	H20	1.090214
C8	C15	1.526935
C9	H21	1.091782
C9	H22	1.089308
C10	C12	1.382673
C10	H23	1.083815
C11	H24	1.083309
C11	C12	1.386662
C12	H25	1.082654
C13	H28	1.090630
C13	H26	1.089142
C13	H27	1.089928
C14	C16	1.522207
C15	H29	1.090813
C15	H31	1.090567
C15	H30	1.090712
C16	H33	1.090398
C16	H32	1.088795
C17	H34	1.094844
C17	H35	1.091590
C17	C18	1.515455
C18	H37	1.090985
C18	H38	1.090100
C18	H36	1.091245

Solvation input


CPCM Dielectric	-0.02596893Eh
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	-1211.04930509	Eh
Nuclear Repulsion	1541.31667925	Eh
Electronic Energy	-2752.36598435	Eh
One Electron Energy	-4718.01303550	Eh
Two Electron Energy	1965.64705116	Eh
Potential Energy	-2417.98098116	Eh
Kinetic Energy	1206.93167607	Eh
Virial Ratio	2.00341165
Dispersion correction	-0.021127606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84843	9.96413	1.11570
y	16.80997	-15.16543	1.64455
z	7.94213	-7.42104	0.52110
μ [Debye]			5.22205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04930509	Eh
Final Single Point Energy	-1211.0704327
CPCM Dielectric	-0.02596893	Eh
Nuclear Repulsion	1541.31667925	Eh
Dispersion correction	-0.021127606	Eh

Report data

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