pretilachlor_CONF635_octanol

Title:	pretilachlor_CONF635_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366323
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_CONF635_octanol
Cl	-2.398742	-1.726435	2.511986
O	2.244356	0.327707	-1.388441
O	0.301638	-2.900393	1.042027
N	0.194419	-0.698282	0.543933
C	-0.559551	0.437072	0.119757
C	-0.978836	0.534856	-1.214176
C	-0.822878	1.453985	1.049266
C	1.631289	-0.530325	0.745114
C	-0.741468	-0.540188	-2.245087
C	-0.379317	1.351808	2.487904
C	2.481718	-0.727248	-0.491052
C	-1.657665	1.685637	-1.605728
C	-1.496121	2.589816	0.608505
C	-0.359915	-1.906889	0.788078
C	-1.907585	2.708417	-0.708326
C	-2.032312	-1.134290	-2.803788
C	-1.405856	1.846458	3.499085
C	2.848572	0.169165	-2.653363
C	-1.874947	-1.990115	0.814877
C	4.356986	0.367992	-2.653723
C	4.787327	1.719277	-2.103626
H	1.805931	0.470596	1.142631
H	1.961823	-1.233216	1.508837
H	-0.124712	-1.342888	-1.844135
H	-0.171803	-0.108745	-3.071772
H	-0.130985	0.318435	2.727972
H	0.548746	1.918567	2.614894
H	3.529914	-0.753940	-0.164300
H	2.268221	-1.699757	-0.954676
H	-1.981992	1.785691	-2.634903
H	-1.701272	3.396459	1.300610
H	-2.424037	3.602155	-1.035070
H	-2.636199	-0.384735	-3.316525
H	-2.650705	-1.576166	-2.021516
H	-1.805674	-1.919863	-3.525911
H	-1.046168	1.665936	4.512713
H	-2.356136	1.324045	3.386179
H	-1.598273	2.915818	3.414791
H	2.604685	-0.816644	-3.072945
H	2.385794	0.917976	-3.302041
H	-2.188383	-2.989561	0.523967
H	-2.390685	-1.257526	0.204157
H	4.851014	-0.436767	-2.101978
H	4.690789	0.266650	-3.690328
H	4.315923	2.538672	-2.650558
H	5.866872	1.851167	-2.184486
H	4.525690	1.834410	-1.050959

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	1.795569
O2	C18	1.410759
O2	C11	1.405197
O3	C14	1.220325
N4	C14	1.351896
N4	C8	1.460575
N4	C5	1.427384
C5	C6	1.401691
C5	C7	1.402655
C6	C9	1.508257
C6	C12	1.392271
C7	C10	1.508929
C7	C13	1.391991
C8	C11	1.513312
C8	H23	1.089303
C8	H22	1.091037
C9	C16	1.526886
C9	H25	1.092735
C9	H24	1.088796
C10	C17	1.523466
C10	H27	1.094826
C10	H26	1.089569
C11	H28	1.098269
C11	H29	1.098318
C12	C15	1.383427
C12	H30	1.083697
C13	C15	1.384707
C13	H31	1.082483
C14	C19	1.517553
C15	H32	1.082706
C16	H35	1.090849
C16	H33	1.090601
C16	H34	1.090694
C17	H37	1.090273
C17	H36	1.090599
C17	H38	1.089798
C18	C20	1.521462
C18	H40	1.093464
C18	H39	1.098794
C19	H41	1.087089
C19	H42	1.084275
C20	C21	1.521109
C20	H44	1.093730
C20	H43	1.093674
C21	H47	1.090787
C21	H46	1.090574
C21	H45	1.092138

Solvation input


CPCM Dielectric	-0.02660338Eh
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	-1328.99597612	Eh
Nuclear Repulsion	1981.52432533	Eh
Electronic Energy	-3310.52030145	Eh
One Electron Energy	-5754.73420238	Eh
Two Electron Energy	2444.21390093	Eh
Potential Energy	-2653.24222008	Eh
Kinetic Energy	1324.24624396	Eh
Virial Ratio	2.00358674
Dispersion correction	-0.027495234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.60189	-18.25117	0.35072
y	12.31597	-11.09547	1.22050
z	-17.65938	16.16850	-1.49088
μ [Debye]			4.97787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99597612	Eh
Final Single Point Energy	-1329.02347135
CPCM Dielectric	-0.02660338	Eh
Nuclear Repulsion	1981.52432533	Eh
Dispersion correction	-0.027495234	Eh

Report data

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