acetochlor_CONF36_octanol

Title:	acetochlor_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369143
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_CONF36_octanol
Cl	1.294856	-1.532887	-2.498749
O	-2.520605	0.387894	1.363879
O	-1.669662	-2.014415	-1.033919
N	-0.704627	-0.203984	-0.068722
C	0.473122	0.487522	0.351380
C	1.008561	1.477752	-0.482261
C	1.031804	0.191931	1.600970
C	0.369855	1.832151	-1.802151
C	-1.971316	0.497079	0.090618
C	2.137434	2.163470	-0.038870
C	2.163700	0.895694	1.998975
C	2.711183	1.875548	1.187211
C	0.444877	-0.849254	2.508303
C	-0.670689	-1.425195	-0.662797
C	1.344907	2.248679	-2.894834
C	0.694481	-2.050060	-0.890648
C	-3.161292	-0.844951	1.650132
C	-3.853365	-0.723393	2.987188
H	-0.221672	0.992775	-2.166710
H	-0.345972	2.644386	-1.635911
H	-2.662198	0.151257	-0.682880
H	-1.786096	1.558672	-0.069478
H	2.577006	2.934547	-0.657972
H	2.614862	0.674958	2.958694
H	3.589600	2.418575	1.512316
H	-0.511143	-0.523237	2.918610
H	0.271096	-1.802890	2.007927
H	1.111604	-1.042134	3.347455
H	2.107596	1.486870	-3.059953
H	1.851227	3.187375	-2.670934
H	0.809947	2.392530	-3.833845
H	0.585797	-3.132019	-0.912643
H	1.447835	-1.780162	-0.156726
H	-3.890389	-1.081454	0.865273
H	-2.437939	-1.667265	1.680276
H	-3.142517	-0.517795	3.789503
H	-4.600805	0.071693	2.979181
H	-4.361346	-1.658113	3.225316

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	1.792737
O2	C9	1.390983
O2	C17	1.418565
O3	C14	1.217727
N4	C9	1.456496
N4	C14	1.358467
N4	C5	1.428901
C5	C6	1.400788
C5	C7	1.400348
C6	C10	1.393255
C6	C8	1.508527
C7	C13	1.500601
C7	C11	1.390999
C8	H19	1.089660
C8	H20	1.095340
C8	C15	1.522556
C9	H22	1.089457
C9	H21	1.093257
C10	H23	1.082160
C10	C12	1.383966
C11	H24	1.083205
C11	C12	1.385212
C12	H25	1.082676
C13	H28	1.088992
C13	H26	1.090235
C13	H27	1.090870
C14	C16	1.518572
C15	H30	1.089790
C15	H31	1.090237
C15	H29	1.090556
C16	H32	1.087626
C16	H33	1.085831
C17	H35	1.095604
C17	H34	1.097050
C17	C18	1.510450
C18	H36	1.091460
C18	H38	1.090161
C18	H37	1.091280

Solvation input


CPCM Dielectric	-0.02371785Eh
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	-1211.04877558	Eh
Nuclear Repulsion	1559.55567436	Eh
Electronic Energy	-2770.60444994	Eh
One Electron Energy	-4754.78823758	Eh
Two Electron Energy	1984.18378763	Eh
Potential Energy	-2417.98099421	Eh
Kinetic Energy	1206.93221862	Eh
Virial Ratio	2.00341076
Dispersion correction	-0.021584130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.01918	8.79612	0.77693
y	7.56183	-6.98662	0.57521
z	12.69500	-11.60266	1.09234
μ [Debye]			3.70763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04877558	Eh
Final Single Point Energy	-1211.07035971
CPCM Dielectric	-0.02371785	Eh
Nuclear Repulsion	1559.55567436	Eh
Dispersion correction	-0.021584130	Eh

Report data

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