pretilachlor_CONF1087_octanol

Title:	pretilachlor_CONF1087_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366441
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1087_octanol
Cl	-2.954138	-2.615671	1.208960
O	2.745112	0.555470	-0.520451
O	0.088865	-2.996170	1.517167
N	0.284251	-1.027459	0.441052
C	-0.227768	0.268506	0.131532
C	-1.025318	0.440158	-1.006976
C	0.087514	1.339482	0.975475
C	1.553348	-1.498030	-0.128882
C	-1.362974	-0.698381	-1.936083
C	0.926767	1.181046	2.215221
C	2.202719	-0.583222	-1.141261
C	-1.510962	1.716414	-1.281467
C	-0.420958	2.596594	0.665431
C	-0.364465	-1.895360	1.245440
C	-1.214583	2.785599	-0.453269
C	-2.855426	-0.846610	-2.211685
C	0.110664	1.335058	3.496156
C	3.748952	1.201385	-1.275161
C	-1.708986	-1.479807	1.814834
C	3.269160	1.823752	-2.577031
C	2.135275	2.819806	-2.394559
H	2.264895	-1.696513	0.676994
H	1.372864	-2.449791	-0.633775
H	-0.983740	-1.639152	-1.538134
H	-0.839490	-0.542557	-2.884328
H	1.434299	0.217179	2.224588
H	1.713467	1.939249	2.203931
H	2.998673	-1.177063	-1.611592
H	1.499674	-0.319729	-1.940704
H	-2.124925	1.878424	-2.158929
H	-0.186046	3.437839	1.307268
H	-1.598260	3.771230	-0.684754
H	-3.035144	-1.710407	-2.852904
H	-3.270826	0.024049	-2.719340
H	-3.417143	-0.997500	-1.289835
H	-0.356398	2.318839	3.559764
H	0.746806	1.215709	4.374170
H	-0.682996	0.589385	3.561279
H	4.151043	1.982672	-0.625165
H	4.569636	0.500943	-1.485490
H	-2.030981	-0.475870	1.561209
H	-1.678437	-1.579170	2.898558
H	4.133151	2.321895	-3.026333
H	2.974019	1.046580	-3.288135
H	1.868208	3.287774	-3.343141
H	2.413050	3.617364	-1.702343
H	1.234045	2.344576	-2.005089

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	C19	1.790998
O2	C11	1.405779
O2	C18	1.412263
O3	C14	1.221117
N4	C8	1.468628
N4	C14	1.349491
N4	C5	1.427407
C5	C7	1.399511
C5	C6	1.400625
C6	C12	1.392848
C6	C9	1.507820
C7	C13	1.391043
C7	C10	1.505463
C8	H23	1.092401
C8	H22	1.093220
C8	C11	1.511115
C9	H25	1.094297
C9	H24	1.089602
C9	C16	1.524907
C10	H27	1.092656
C10	C17	1.526610
C10	H26	1.089365
C11	H29	1.096727
C11	H28	1.098818
C12	C15	1.384525
C12	H30	1.083115
C13	H31	1.083896
C13	C15	1.384577
C14	C19	1.518101
C15	H32	1.082710
C16	H34	1.090100
C16	H35	1.090001
C16	H33	1.090690
C17	H37	1.090793
C17	H36	1.090879
C17	H38	1.090947
C18	H39	1.092969
C18	C20	1.520660
C18	H40	1.099263
C19	H42	1.088698
C19	H41	1.084387
C20	C21	1.520235
C20	H43	1.093846
C20	H44	1.093971
C21	H46	1.091980
C21	H45	1.090929
C21	H47	1.090755

Solvation input


CPCM Dielectric	-0.02876536Eh
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	-1328.99349032	Eh
Nuclear Repulsion	2010.08686354	Eh
Electronic Energy	-3339.08035386	Eh
One Electron Energy	-5811.63887342	Eh
Two Electron Energy	2472.55851956	Eh
Potential Energy	-2653.23669023	Eh
Kinetic Energy	1324.24319991	Eh
Virial Ratio	2.00358717
Dispersion correction	-0.029563674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51065	-15.70041	0.81024
y	20.41101	-18.16397	2.24704
z	-12.84583	11.59245	-1.25338
μ [Debye]			6.85656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99349032	Eh
Final Single Point Energy	-1329.02305399
CPCM Dielectric	-0.02876536	Eh
Nuclear Repulsion	2010.08686354	Eh
Dispersion correction	-0.029563674	Eh

Report data

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