pretilachlor_CONF1695_octanol

Title:	pretilachlor_CONF1695_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366388
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_CONF1695_octanol
Cl	-1.750458	-2.362602	3.231088
O	3.057156	-0.191672	-1.387944
O	0.269057	-2.619394	1.095854
N	-0.306450	-0.746546	-0.027889
C	-1.156889	0.389349	-0.190228
C	-2.094947	0.388189	-1.231000
C	-1.008661	1.495205	0.658883
C	0.843222	-0.843049	-0.919325
C	-2.299956	-0.791637	-2.145233
C	-0.066588	1.517206	1.836038
C	2.046217	-0.057758	-0.421986
C	-2.868570	1.528135	-1.425374
C	-1.797675	2.617354	0.421030
C	-0.520922	-1.716343	0.891364
C	-2.715966	2.639677	-0.614331
C	-1.878085	-0.510807	-3.585253
C	-0.793626	1.622928	3.174683
C	4.169527	0.642121	-1.150602
C	-1.867191	-1.671808	1.595207
C	5.192111	0.446193	-2.250791
C	6.392901	1.361219	-2.065696
H	1.106782	-1.892243	-1.050685
H	0.547487	-0.457463	-1.895910
H	-3.360674	-1.056170	-2.134720
H	-1.768325	-1.668604	-1.775518
H	0.568101	0.632748	1.851031
H	0.608351	2.370852	1.732154
H	1.776744	0.998874	-0.288931
H	2.376825	-0.437433	0.554693
H	-3.603676	1.540798	-2.221780
H	-1.687803	3.486716	1.058687
H	-3.320034	3.521875	-0.784024
H	-0.822747	-0.243429	-3.652618
H	-2.454032	0.306982	-4.020485
H	-2.036793	-1.391793	-4.208650
H	-0.074619	1.633765	3.994971
H	-1.464119	0.778421	3.338919
H	-1.385030	2.536217	3.245718
H	3.854356	1.695455	-1.115769
H	4.620966	0.415862	-0.173720
H	-2.570608	-2.277811	1.020161
H	-2.287217	-0.675596	1.687694
H	5.519358	-0.596964	-2.263267
H	4.724499	0.643751	-3.219338
H	7.130072	1.207156	-2.854030
H	6.892789	1.181572	-1.111929
H	6.102190	2.413223	-2.091909

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	1.779587
O2	C11	1.404637
O2	C18	1.410288
O3	C14	1.217121
N4	C14	1.353341
N4	C8	1.457984
N4	C5	1.428236
C5	C6	1.401128
C5	C7	1.402098
C6	C12	1.391313
C6	C9	1.506599
C7	C13	1.392241
C7	C10	1.507872
C8	C11	1.520271
C8	H23	1.090804
C8	H22	1.089737
C9	H24	1.093257
C9	C16	1.526597
C9	H25	1.090134
C10	H26	1.088724
C10	H27	1.093182
C10	C17	1.527001
C11	H29	1.098798
C11	H28	1.098540
C12	C15	1.384415
C12	H30	1.083884
C13	H31	1.083729
C13	C15	1.384099
C14	C19	1.519809
C15	H32	1.082574
C16	H35	1.090848
C16	H33	1.090765
C16	H34	1.090835
C17	H38	1.090368
C17	H37	1.090746
C17	H36	1.090853
C18	H39	1.100027
C18	C20	1.514755
C18	H40	1.099677
C19	H42	1.085087
C19	H41	1.092114
C20	H43	1.093354
C20	H44	1.093514
C20	C21	1.520996
C21	H47	1.091747
C21	H45	1.090242
C21	H46	1.091711

Solvation input


CPCM Dielectric	-0.02944497Eh
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	-1328.99838653	Eh
Nuclear Repulsion	1904.42931676	Eh
Electronic Energy	-3233.42770329	Eh
One Electron Energy	-5599.64493748	Eh
Two Electron Energy	2366.21723419	Eh
Potential Energy	-2653.23476838	Eh
Kinetic Energy	1324.23638185	Eh
Virial Ratio	2.00359604
Dispersion correction	-0.024704550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14873	-20.95891	-0.81018
y	18.04281	-15.63843	2.40438
z	-19.99102	18.80537	-1.18565
μ [Debye]			7.11848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99838653	Eh
Final Single Point Energy	-1329.02309108
CPCM Dielectric	-0.02944497	Eh
Nuclear Repulsion	1904.42931676	Eh
Dispersion correction	-0.024704550	Eh

Report data

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