pretilachlor_CONF1081_octanol

Title:	pretilachlor_CONF1081_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366442
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_CONF1081_octanol
Cl	-1.607837	-3.198714	1.834952
O	2.598417	0.226290	-1.102469
O	0.777633	-1.535709	2.128457
N	0.139564	0.152222	0.771092
C	-0.943855	0.906729	0.217607
C	-1.290046	0.738667	-1.130009
C	-1.635869	1.804930	1.041127
C	1.440450	0.813705	0.924188
C	-0.589962	-0.229882	-2.044652
C	-1.272432	2.054557	2.481907
C	2.631721	0.114667	0.298236
C	-2.354061	1.481704	-1.633723
C	-2.698625	2.521254	0.496260
C	-0.094918	-0.966706	1.498965
C	-3.058220	2.363127	-0.830261
C	-1.213756	-1.623268	-2.060476
C	-0.542418	3.381857	2.672018
C	3.561898	-0.583404	-1.738500
C	-1.538865	-1.441925	1.558682
C	3.485040	-0.389766	-3.238509
C	4.493884	-1.268312	-3.962784
H	1.347815	1.812679	0.498583
H	1.654920	0.945171	1.988313
H	0.462454	-0.308053	-1.782658
H	-0.626053	0.177553	-3.057727
H	-2.189667	2.066929	3.075594
H	-0.662515	1.248828	2.891029
H	3.533968	0.598567	0.699300
H	2.676430	-0.934858	0.605437
H	-2.632407	1.363534	-2.674426
H	-3.250453	3.209209	1.126411
H	-3.887237	2.926840	-1.239071
H	-0.753020	-2.232658	-2.839392
H	-2.285464	-1.584495	-2.262556
H	-1.069579	-2.150589	-1.117344
H	-0.292469	3.535896	3.722602
H	-1.158240	4.223662	2.352270
H	0.385905	3.415295	2.100532
H	4.571509	-0.331164	-1.381677
H	3.394522	-1.641111	-1.487579
H	-2.113397	-1.222711	0.664174
H	-2.033330	-0.952244	2.400604
H	2.475140	-0.625452	-3.586433
H	3.666811	0.660805	-3.480977
H	4.443019	-1.118505	-5.041559
H	4.313017	-2.327670	-3.770986
H	5.516210	-1.047154	-3.650062

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	1.779716
O2	C11	1.405540
O2	C18	1.410119
O3	C14	1.217115
N4	C8	1.467414
N4	C14	1.355279
N4	C5	1.431581
C5	C7	1.401368
C5	C6	1.401486
C6	C9	1.504917
C6	C12	1.392106
C7	C10	1.506734
C7	C13	1.392642
C8	H23	1.093454
C8	H22	1.089803
C8	C11	1.516442
C9	H25	1.092532
C9	C16	1.526727
C9	H24	1.087350
C10	C17	1.526692
C10	H27	1.090220
C10	H26	1.092674
C11	H28	1.099573
C11	H29	1.094474
C12	H30	1.083745
C12	C15	1.385026
C13	C15	1.383463
C13	H31	1.083922
C14	C19	1.521309
C15	H32	1.082667
C16	H33	1.091029
C16	H34	1.091283
C16	H35	1.090116
C17	H38	1.090641
C17	H36	1.090839
C17	H37	1.090922
C18	H39	1.100119
C18	C20	1.514407
C18	H40	1.099873
C19	H42	1.092298
C19	H41	1.085489
C20	H43	1.093845
C20	C21	1.521244
C20	H44	1.093403
C21	H45	1.090314
C21	H47	1.091722
C21	H46	1.091668

Solvation input


CPCM Dielectric	-0.02638491Eh
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	-1328.99760632	Eh
Nuclear Repulsion	1945.50325964	Eh
Electronic Energy	-3274.50086596	Eh
One Electron Energy	-5682.40004689	Eh
Two Electron Energy	2407.89918093	Eh
Potential Energy	-2653.23613233	Eh
Kinetic Energy	1324.23852601	Eh
Virial Ratio	2.00359382
Dispersion correction	-0.026141299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.10043	-17.47044	-0.37001
y	13.84140	-11.88354	1.95787
z	-17.59537	16.77604	-0.81933
μ [Debye]			5.47606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99760632	Eh
Final Single Point Energy	-1329.02374762
CPCM Dielectric	-0.02638491	Eh
Nuclear Repulsion	1945.50325964	Eh
Dispersion correction	-0.026141299	Eh

Report data

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