pretilachlor_CONF1612_octanol

Title:	pretilachlor_CONF1612_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366399
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_CONF1612_octanol
Cl	-1.471328	-2.146510	2.997419
O	3.160245	-0.053343	-1.338229
O	0.257779	-2.613065	0.584633
N	-0.313773	-0.620109	-0.300754
C	-1.163805	0.525923	-0.373572
C	-2.040600	0.634726	-1.461347
C	-1.060706	1.541930	0.585438
C	0.875074	-0.608507	-1.147665
C	-2.234799	-0.470720	-2.464663
C	-0.171237	1.448214	1.799741
C	2.078561	-0.000428	-0.444086
C	-2.798764	1.792956	-1.589786
C	-1.840005	2.684780	0.416665
C	-0.524500	-1.682998	0.508217
C	-2.695240	2.816521	-0.662632
C	-3.460881	-1.321739	-2.142657
C	-0.940606	1.576100	3.112117
C	4.343988	0.488752	-0.796551
C	-1.817953	-1.704935	1.303204
C	5.454655	0.411860	-1.823380
C	6.754323	0.983679	-1.277937
H	1.102737	-1.626052	-1.464835
H	0.647767	-0.029667	-2.043424
H	-1.358461	-1.115613	-2.526135
H	-2.359818	-0.028517	-3.455134
H	0.385701	0.512687	1.807846
H	0.580147	2.240973	1.751036
H	1.863838	1.037833	-0.156503
H	2.301655	-0.554944	0.477484
H	-3.476209	1.891422	-2.430122
H	-1.767206	3.488285	1.139926
H	-3.283008	3.718007	-0.781310
H	-4.367118	-0.715719	-2.104548
H	-3.357395	-1.824499	-1.180421
H	-3.605927	-2.090899	-2.902311
H	-0.267915	1.437310	3.959172
H	-1.728714	0.827441	3.191356
H	-1.402703	2.557468	3.220000
H	4.183380	1.534769	-0.496789
H	4.633999	-0.058342	0.112321
H	-2.462550	-2.479584	0.887459
H	-2.367405	-0.769273	1.307364
H	5.604716	-0.629692	-2.120062
H	5.157564	0.959263	-2.722118
H	7.548945	0.933726	-2.022763
H	7.095633	0.434966	-0.398218
H	6.642072	2.030932	-0.990573

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	1.784797
O2	C11	1.404397
O2	C18	1.410152
O3	C14	1.217713
N4	C14	1.352247
N4	C8	1.459709
N4	C5	1.428722
C5	C6	1.401379
C5	C7	1.400928
C6	C12	1.390254
C6	C9	1.505446
C7	C13	1.393520
C7	C10	1.508134
C8	C11	1.520909
C8	H23	1.090462
C8	H22	1.089874
C9	H25	1.091882
C9	H24	1.089786
C9	C16	1.526826
C10	H26	1.088787
C10	H27	1.093351
C10	C17	1.526635
C11	H29	1.098431
C11	H28	1.098543
C12	C15	1.384925
C12	H30	1.083878
C13	H31	1.083525
C13	C15	1.383353
C14	C19	1.518389
C15	H32	1.082697
C16	H33	1.090861
C16	H35	1.090743
C16	H34	1.090585
C17	H38	1.090071
C17	H37	1.089901
C17	H36	1.090540
C18	H39	1.099911
C18	H40	1.099757
C18	C20	1.514553
C19	H42	1.085071
C19	H41	1.090151
C20	H43	1.093329
C20	H44	1.093455
C20	C21	1.521059
C21	H46	1.091551
C21	H47	1.091750
C21	H45	1.090268

Solvation input


CPCM Dielectric	-0.02877326Eh
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	-1328.99839454	Eh
Nuclear Repulsion	1911.89945634	Eh
Electronic Energy	-3240.89785088	Eh
One Electron Energy	-5614.69628515	Eh
Two Electron Energy	2373.79843428	Eh
Potential Energy	-2653.24715024	Eh
Kinetic Energy	1324.24875570	Eh
Virial Ratio	2.00358667
Dispersion correction	-0.025120229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.03537	-17.92024	-0.88487
y	14.25549	-12.04518	2.21031
z	-13.54028	12.70381	-0.83647
μ [Debye]			6.41426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99839454	Eh
Final Single Point Energy	-1329.02351477
CPCM Dielectric	-0.02877326	Eh
Nuclear Repulsion	1911.89945634	Eh
Dispersion correction	-0.025120229	Eh

Report data

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