pretilachlor_CONF180_octanol

Title:	pretilachlor_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366382
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_CONF180_octanol
Cl	-2.485814	-1.552331	2.404067
O	2.365156	0.441621	-1.200730
O	0.737151	-2.383916	1.613370
N	0.183387	-0.376778	0.744529
C	-0.794800	0.508070	0.197584
C	-1.158495	0.407771	-1.153721
C	-1.358998	1.480819	1.033985
C	1.527139	0.133857	1.011951
C	-0.584271	-0.623193	-2.094904
C	-0.994361	1.635927	2.487705
C	2.578512	-0.265286	-0.003159
C	-2.101831	1.305906	-1.647544
C	-2.298846	2.354345	0.496231
C	-0.102990	-1.638423	1.134143
C	-2.669203	2.271241	-0.834275
C	-1.640131	-1.463943	-2.807566
C	-0.236052	2.930264	2.771132
C	3.038351	-0.088462	-2.321448
C	-1.535623	-2.118097	0.992681
C	4.549378	0.084425	-2.290819
C	5.184437	-0.428468	-3.575051
H	1.472576	1.221043	1.058511
H	1.850021	-0.205759	1.996612
H	0.101769	-1.287322	-1.571954
H	0.017074	-0.107642	-2.848386
H	-1.914947	1.632145	3.075986
H	-0.412161	0.786687	2.843147
H	3.558932	-0.029735	0.430917
H	2.559402	-1.349104	-0.173276
H	-2.394178	1.251959	-2.689183
H	-2.751189	3.103612	1.135562
H	-3.403084	2.957152	-1.238212
H	-2.282318	-1.994554	-2.103053
H	-1.159857	-2.211187	-3.440441
H	-2.283185	-0.862669	-3.450499
H	-0.831338	3.808356	2.517115
H	0.693684	2.987975	2.203789
H	0.016798	3.000692	3.829873
H	2.793446	-1.153788	-2.444973
H	2.632561	0.434359	-3.191759
H	-1.544144	-3.205168	1.005780
H	-2.042455	-1.769332	0.098939
H	4.790236	1.142167	-2.152642
H	4.977307	-0.451120	-1.438842
H	4.976032	-1.489116	-3.728737
H	6.267931	-0.309657	-3.554577
H	4.812632	0.109961	-4.449105

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	1.793032
O2	C18	1.410740
O2	C11	1.406917
O3	C14	1.221170
N4	C14	1.351132
N4	C8	1.462167
N4	C5	1.427920
C5	C6	1.402982
C5	C7	1.401473
C6	C9	1.509452
C6	C12	1.392979
C7	C10	1.506758
C7	C13	1.391237
C8	H22	1.089550
C8	H23	1.090481
C8	C11	1.514975
C9	C16	1.526299
C9	H25	1.093226
C9	H24	1.088667
C10	H27	1.089268
C10	C17	1.526654
C10	H26	1.092505
C11	H29	1.097254
C11	H28	1.097784
C12	H30	1.083231
C12	C15	1.383904
C13	C15	1.383588
C13	H31	1.083863
C14	C19	1.517411
C15	H32	1.082691
C16	H34	1.090673
C16	H35	1.090143
C16	H33	1.091004
C17	H36	1.090842
C17	H38	1.090791
C17	H37	1.090696
C18	C20	1.521194
C18	H40	1.093366
C18	H39	1.100071
C19	H41	1.087183
C19	H42	1.085030
C20	H43	1.093583
C20	H44	1.093525
C20	C21	1.521713
C21	H45	1.091800
C21	H46	1.090181
C21	H47	1.091840

Solvation input


CPCM Dielectric	-0.02625691Eh
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	-1328.99643330	Eh
Nuclear Repulsion	1968.09349556	Eh
Electronic Energy	-3297.08992886	Eh
One Electron Energy	-5727.81722564	Eh
Two Electron Energy	2430.72729678	Eh
Potential Energy	-2653.23411337	Eh
Kinetic Energy	1324.23768007	Eh
Virial Ratio	2.00359358
Dispersion correction	-0.026932942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.50043	-22.34605	0.15439
y	8.24018	-7.39287	0.84731
z	-20.70095	19.26742	-1.43354
μ [Debye]			4.25082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9964333	Eh
Final Single Point Energy	-1329.02336624
CPCM Dielectric	-0.02625691	Eh
Nuclear Repulsion	1968.09349556	Eh
Dispersion correction	-0.026932942	Eh

Report data

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