pretilachlor_CONF1676_octanol

Title:	pretilachlor_CONF1676_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366390
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_CONF1676_octanol
Cl	-2.595931	-2.829477	2.555261
O	2.378758	0.459311	-1.212595
O	-0.117306	-3.199089	1.134696
N	0.107352	-1.180558	0.149272
C	-0.383872	0.151628	-0.002810
C	-1.289390	0.444159	-1.026310
C	0.040711	1.129769	0.912255
C	1.387964	-1.597698	-0.428828
C	-1.794838	-0.597792	-1.992138
C	1.023787	0.775810	1.999751
C	1.855253	-0.781577	-1.609839
C	-1.774865	1.749301	-1.120539
C	-0.469220	2.414146	0.782308
C	-0.547397	-2.081457	0.919947
C	-1.370129	2.722231	-0.228055
C	-1.648319	-0.205601	-3.458853
C	1.187875	1.808235	3.103595
C	2.763498	1.249281	-2.316384
C	-1.872881	-1.599321	1.496359
C	3.481666	2.496871	-1.847172
C	2.635709	3.416758	-0.980580
H	2.167133	-1.614635	0.339258
H	1.275500	-2.622112	-0.784395
H	-2.853341	-0.780097	-1.780969
H	-1.289809	-1.549039	-1.825448
H	0.733383	-0.173669	2.456656
H	1.998991	0.588706	1.540447
H	2.632046	-1.372867	-2.114779
H	1.042832	-0.658477	-2.337918
H	-2.489695	2.000290	-1.894713
H	-0.169808	3.191613	1.472269
H	-1.761628	3.728438	-0.310495
H	-0.605281	-0.027832	-3.724685
H	-2.210344	0.695799	-3.704074
H	-2.021993	-1.003829	-4.101203
H	1.882387	1.433827	3.855931
H	0.242503	2.017855	3.606715
H	1.591154	2.752993	2.737347
H	3.425451	0.675378	-2.980643
H	1.880309	1.525162	-2.911909
H	-2.586503	-1.383376	0.701660
H	-1.743824	-0.690430	2.082289
H	4.395363	2.214152	-1.316523
H	3.804247	3.032943	-2.743526
H	3.177666	4.333869	-0.745517
H	2.362956	2.950805	-0.033526
H	1.712447	3.702419	-1.489025

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	1.776896
O2	C18	1.410825
O2	C11	1.404159
O3	C14	1.216633
N4	C14	1.354347
N4	C5	1.427988
N4	C8	1.465665
C5	C7	1.405124
C5	C6	1.397530
C6	C12	1.395694
C6	C9	1.507967
C7	C13	1.387999
C7	C10	1.508102
C8	H23	1.090184
C8	H22	1.094234
C8	C11	1.509702
C9	C16	1.525298
C9	H25	1.089821
C9	H24	1.094649
C10	H26	1.092981
C10	H27	1.094071
C10	C17	1.520295
C11	H29	1.097853
C11	H28	1.099089
C12	H30	1.083200
C12	C15	1.380917
C13	C15	1.388304
C13	H31	1.081734
C14	C19	1.523684
C15	H32	1.082830
C16	H33	1.090961
C16	H34	1.090196
C16	H35	1.090602
C17	H37	1.091237
C17	H36	1.090201
C17	H38	1.090568
C18	C20	1.514069
C18	H40	1.100356
C18	H39	1.099448
C19	H41	1.089695
C19	H42	1.089060
C20	C21	1.520795
C20	H44	1.093107
C20	H43	1.093783
C21	H45	1.090901
C21	H46	1.090146
C21	H47	1.092031

Solvation input


CPCM Dielectric	-0.02925217Eh
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	-1328.99686719	Eh
Nuclear Repulsion	1989.63877484	Eh
Electronic Energy	-3318.63564203	Eh
One Electron Energy	-5770.49704311	Eh
Two Electron Energy	2451.86140108	Eh
Potential Energy	-2653.23215040	Eh
Kinetic Energy	1324.23528321	Eh
Virial Ratio	2.00359572
Dispersion correction	-0.028384212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.00190	-18.66492	0.33698
y	25.25929	-22.93275	2.32654
z	-18.86694	16.93332	-1.93362
μ [Debye]			7.73694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99686719	Eh
Final Single Point Energy	-1329.02525141
CPCM Dielectric	-0.02925217	Eh
Nuclear Repulsion	1989.63877484	Eh
Dispersion correction	-0.028384212	Eh

Report data

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