pretilachlor_CONF646_octanol

Title:	pretilachlor_CONF646_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366320
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_CONF646_octanol
Cl	-2.684905	-3.058949	0.816869
O	2.357384	0.136587	-1.219926
O	0.193594	-2.791566	1.434325
N	0.344512	-0.607900	0.882085
C	-0.266338	0.612997	0.460198
C	-0.715216	0.748389	-0.860863
C	-0.346556	1.673521	1.370840
C	1.804154	-0.637722	0.959935
C	-0.703605	-0.376523	-1.863994
C	0.031782	1.536770	2.822670
C	2.510776	-0.946568	-0.342721
C	-1.216461	1.984598	-1.259379
C	-0.844629	2.894715	0.925691
C	-0.347021	-1.725756	1.197052
C	-1.269992	3.054415	-0.381795
C	-2.104922	-0.792896	-2.304165
C	-1.196796	1.472381	3.725805
C	3.050330	-0.008929	-2.436833
C	-1.851877	-1.574456	1.341216
C	2.802508	1.209944	-3.301986
C	3.203623	2.521491	-2.641342
H	2.146113	0.331200	1.328744
H	2.099127	-1.379671	1.700732
H	-0.176821	-1.247702	-1.477482
H	-0.144383	-0.053435	-2.745874
H	0.643057	0.651913	2.995818
H	0.644096	2.393838	3.113134
H	3.573112	-1.118204	-0.113511
H	2.126134	-1.878529	-0.780090
H	-1.556114	2.113909	-2.280464
H	-0.899624	3.728489	1.616138
H	-1.647099	4.012104	-0.717839
H	-2.714397	-1.132937	-1.466633
H	-2.048608	-1.612908	-3.021544
H	-2.637252	0.027341	-2.787535
H	-0.900500	1.378844	4.772013
H	-1.826070	0.615219	3.481696
H	-1.810159	2.370034	3.634916
H	4.129257	-0.121974	-2.250138
H	2.724050	-0.917012	-2.963962
H	-2.277197	-0.741596	0.791238
H	-2.074316	-1.425405	2.399175
H	3.368294	1.071867	-4.227039
H	1.748239	1.246679	-3.592740
H	4.243080	2.497995	-2.306043
H	2.581129	2.750425	-1.775509
H	3.104631	3.354430	-3.339110

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	1.781178
O2	C11	1.402228
O2	C18	1.407910
O3	C14	1.218406
N4	C8	1.462021
N4	C5	1.428886
N4	C14	1.351675
C5	C6	1.401793
C5	C7	1.400148
C6	C12	1.392219
C6	C9	1.507260
C7	C13	1.391959
C7	C10	1.506536
C8	C11	1.513808
C8	H23	1.089164
C8	H22	1.091680
C9	H24	1.088965
C9	C16	1.526698
C9	H25	1.093082
C10	H27	1.092641
C10	H26	1.089316
C10	C17	1.526173
C11	H28	1.100252
C11	H29	1.098996
C12	C15	1.384748
C12	H30	1.083836
C13	H31	1.083938
C13	C15	1.384181
C14	C19	1.519298
C15	H32	1.082730
C16	H34	1.090974
C16	H35	1.090784
C16	H33	1.090205
C17	H37	1.091009
C17	H36	1.091371
C17	H38	1.090988
C18	H40	1.099517
C18	H39	1.100780
C18	C20	1.515110
C19	H42	1.091317
C19	H41	1.084910
C20	H44	1.094244
C20	C21	1.522333
C20	H43	1.093116
C21	H45	1.092451
C21	H47	1.091085
C21	H46	1.090677

Solvation input


CPCM Dielectric	-0.02833365Eh
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	-1328.99778757	Eh
Nuclear Repulsion	1990.32734169	Eh
Electronic Energy	-3319.32512926	Eh
One Electron Energy	-5772.19149232	Eh
Two Electron Energy	2452.86636306	Eh
Potential Energy	-2653.23990777	Eh
Kinetic Energy	1324.24212020	Eh
Virial Ratio	2.00359124
Dispersion correction	-0.028054894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.77657	-15.14808	0.62849
y	20.11782	-17.95757	2.16025
z	-10.74407	10.36454	-0.37953
μ [Debye]			5.79938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99778757	Eh
Final Single Point Energy	-1329.02584247
CPCM Dielectric	-0.02833365	Eh
Nuclear Repulsion	1990.32734169	Eh
Dispersion correction	-0.028054894	Eh

Report data

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