acetochlor_CONF110_octanol

Title:	acetochlor_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369156
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_CONF110_octanol
Cl	1.487737	-1.822792	-2.355187
O	-2.439996	-0.176960	1.215914
O	-1.392366	-2.381462	-0.692586
N	-0.515051	-0.397932	-0.064673
C	0.616978	0.392925	0.300444
C	1.118857	1.327611	-0.608997
C	1.181151	0.228448	1.573900
C	0.508557	1.567094	-1.964213
C	-1.827659	0.191019	0.011769
C	2.221543	2.090239	-0.227372
C	2.280385	1.009042	1.912732
C	2.800353	1.932612	1.018262
C	0.649286	-0.777842	2.550973
C	-0.415960	-1.692165	-0.465459
C	-0.198263	2.917555	-2.055230
C	0.976933	-2.249412	-0.690550
C	-3.782874	0.259759	1.292852
C	-4.338904	-0.104683	2.648175
H	1.301163	1.531581	-2.715304
H	-0.188789	0.772245	-2.226229
H	-2.425248	-0.132425	-0.848349
H	-1.716826	1.278264	-0.048775
H	2.631130	2.812847	-0.923550
H	2.732416	0.891588	2.890120
H	3.658556	2.530807	1.297120
H	-0.430629	-0.704942	2.671849
H	0.868297	-1.804157	2.241741
H	1.105880	-0.636924	3.530464
H	-1.009627	2.998889	-1.330646
H	-0.627012	3.058647	-3.048317
H	0.489758	3.744316	-1.873636
H	0.940615	-3.333788	-0.621715
H	1.734111	-1.872904	-0.009035
H	-3.844735	1.346056	1.139753
H	-4.379348	-0.208366	0.497399
H	-4.304446	-1.182499	2.818095
H	-3.788511	0.389530	3.450908
H	-5.380906	0.210213	2.714573

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	1.792747
O2	C9	1.400118
O2	C17	1.414201
O3	C14	1.216588
N4	C9	1.440710
N4	C14	1.358487
N4	C5	1.428375
C5	C7	1.402510
C5	C6	1.397356
C6	C10	1.393971
C6	C8	1.505466
C7	C13	1.500057
C7	C11	1.390126
C8	H19	1.092531
C8	C15	1.526965
C8	H20	1.089371
C9	H22	1.094555
C9	H21	1.096144
C10	C12	1.382560
C10	H23	1.083784
C11	H24	1.083243
C11	C12	1.386876
C12	H25	1.082641
C13	H28	1.089834
C13	H27	1.094035
C13	H26	1.089101
C14	C16	1.517017
C15	H31	1.090818
C15	H30	1.090850
C15	H29	1.090848
C16	H32	1.087165
C16	H33	1.086066
C17	H34	1.098775
C17	H35	1.098939
C17	C18	1.509599
C18	H36	1.091672
C18	H37	1.091586
C18	H38	1.090567

Solvation input


CPCM Dielectric	-0.02611622Eh
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	-1211.04893942	Eh
Nuclear Repulsion	1545.83854620	Eh
Electronic Energy	-2756.88748562	Eh
One Electron Energy	-4727.64395517	Eh
Two Electron Energy	1970.75646955	Eh
Potential Energy	-2417.98676133	Eh
Kinetic Energy	1206.93782191	Eh
Virial Ratio	2.00340624
Dispersion correction	-0.020295987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.45554	13.95672	0.50118
y	14.28929	-12.62361	1.66568
z	12.35726	-11.55961	0.79765
μ [Debye]			4.86402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04893942	Eh
Final Single Point Energy	-1211.0692354
CPCM Dielectric	-0.02611622	Eh
Nuclear Repulsion	1545.8385462	Eh
Dispersion correction	-0.020295987	Eh

Report data

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