pretilachlor_CONF700_octanol

Title:	pretilachlor_CONF700_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366313
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_CONF700_octanol
Cl	-1.315651	-3.087558	2.120342
O	2.119017	-0.599197	-1.612687
O	1.008060	-1.615610	1.278512
N	0.034437	0.220496	0.382862
C	-1.156575	0.939792	0.061688
C	-1.810108	0.712606	-1.158145
C	-1.629817	1.893106	0.975767
C	1.310070	0.893406	0.158934
C	-1.356233	-0.318793	-2.161001
C	-0.963119	2.159150	2.300463
C	1.866041	0.734941	-1.246285
C	-2.939328	1.474654	-1.450570
C	-2.766689	2.622915	0.645473
C	0.006682	-0.989460	0.988928
C	-3.415397	2.421337	-0.560800
C	-2.426940	-1.354125	-2.494646
C	-0.314019	3.539281	2.372007
C	3.344926	-1.132031	-1.147237
C	-1.387868	-1.503251	1.320871
C	4.521590	-0.785145	-2.045441
C	5.805579	-1.431063	-1.546373
H	1.167007	1.960930	0.335208
H	2.026296	0.549638	0.905128
H	-0.464421	-0.833759	-1.810727
H	-1.064992	0.194734	-3.081731
H	-1.718242	2.085973	3.087581
H	-0.218643	1.395869	2.526511
H	1.153663	1.136338	-1.971582
H	2.766154	1.359016	-1.319102
H	-3.453277	1.324677	-2.392563
H	-3.149966	3.355173	1.346692
H	-4.296211	3.000994	-0.806543
H	-3.312912	-0.902839	-2.942050
H	-2.748262	-1.903814	-1.608770
H	-2.038364	-2.081878	-3.208072
H	0.147404	3.694453	3.348183
H	-1.045062	4.335142	2.224178
H	0.463309	3.660260	1.616604
H	3.556344	-0.811650	-0.119462
H	3.216836	-2.217401	-1.114515
H	-1.998719	-1.612226	0.427141
H	-1.901043	-0.812121	1.989845
H	4.309070	-1.118803	-3.064768
H	4.653586	0.299883	-2.090431
H	6.651535	-1.175122	-2.184825
H	5.725308	-2.519795	-1.530754
H	6.051084	-1.106039	-0.533376

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	1.776062
O2	C11	1.406475
O2	C18	1.415418
O3	C14	1.216010
N4	C8	1.459517
N4	C14	1.353543
N4	C5	1.427953
C5	C6	1.402395
C5	C7	1.402963
C6	C12	1.393330
C6	C9	1.508478
C7	C13	1.390753
C7	C10	1.506680
C8	H22	1.091397
C8	C11	1.519492
C8	H23	1.089937
C9	H24	1.087755
C9	H25	1.093744
C9	C16	1.526317
C10	C17	1.526830
C10	H26	1.093216
C10	H27	1.089927
C11	H29	1.097714
C11	H28	1.093004
C12	C15	1.383669
C12	H30	1.083507
C13	H31	1.083887
C13	C15	1.384395
C14	C19	1.522806
C15	H32	1.082693
C16	H35	1.090684
C16	H33	1.090310
C16	H34	1.090955
C17	H36	1.090830
C17	H38	1.090646
C17	H37	1.090721
C18	H40	1.093392
C18	H39	1.097116
C18	C20	1.520407
C19	H42	1.090200
C19	H41	1.088011
C20	H43	1.093398
C20	C21	1.521482
C20	H44	1.093953
C21	H46	1.091799
C21	H45	1.090307
C21	H47	1.091822

Solvation input


CPCM Dielectric	-0.03117252Eh
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	-1328.99752380	Eh
Nuclear Repulsion	1941.43811544	Eh
Electronic Energy	-3270.43563924	Eh
One Electron Energy	-5674.40257575	Eh
Two Electron Energy	2403.96693650	Eh
Potential Energy	-2653.23435881	Eh
Kinetic Energy	1324.23683502	Eh
Virial Ratio	2.00359504
Dispersion correction	-0.025864775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.97217	-17.61412	-0.64195
y	15.54963	-12.85306	2.69657
z	-14.31988	13.63655	-0.68333
μ [Debye]			7.25660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9975238	Eh
Final Single Point Energy	-1329.02338857
CPCM Dielectric	-0.03117252	Eh
Nuclear Repulsion	1941.43811544	Eh
Dispersion correction	-0.025864775	Eh

Report data

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