pretilachlor_CONF1319_octanol

Title:	pretilachlor_CONF1319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366425
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_CONF1319_octanol
Cl	-0.434868	-2.905966	1.596235
O	2.583510	-0.149124	-1.200436
O	1.671424	-0.779899	1.732194
N	0.393634	0.684942	0.577145
C	-0.879631	1.138660	0.114992
C	-1.461190	0.571864	-1.026721
C	-1.491624	2.201767	0.793311
C	1.549456	1.490992	0.189316
C	-0.865153	-0.601496	-1.759945
C	-0.930272	2.791476	2.060042
C	2.095669	1.164137	-1.184201
C	-2.665766	1.102282	-1.483879
C	-2.692153	2.700999	0.300253
C	0.575667	-0.407179	1.354900
C	-3.275850	2.160020	-0.833386
C	-1.780395	-1.823160	-1.767618
C	-1.635984	2.256602	3.303888
C	3.033384	-0.568841	-2.467665
C	-0.671786	-1.148731	1.805180
C	3.446779	-2.024017	-2.398167
C	2.312655	-2.967103	-2.021214
H	1.253079	2.540068	0.187341
H	2.329744	1.381120	0.940868
H	0.095610	-0.876259	-1.331383
H	-0.662729	-0.307164	-2.793235
H	0.139037	2.604730	2.151767
H	-1.049044	3.876609	2.024599
H	1.317960	1.309827	-1.947282
H	2.892547	1.887875	-1.409123
H	-3.126964	0.682626	-2.370109
H	-3.172461	3.526396	0.812992
H	-4.206221	2.565043	-1.210974
H	-2.708159	-1.632414	-2.307852
H	-2.043109	-2.137855	-0.757671
H	-1.284833	-2.663972	-2.255176
H	-1.510435	1.177909	3.403288
H	-2.706411	2.464517	3.275580
H	-1.230938	2.720807	4.203930
H	2.239818	-0.441671	-3.218956
H	3.881934	0.047760	-2.796742
H	-1.582096	-0.873771	1.282911
H	-0.817025	-0.962514	2.869392
H	3.842728	-2.295991	-3.379563
H	4.275445	-2.134000	-1.693149
H	2.639400	-4.006879	-2.067794
H	1.465830	-2.861450	-2.703175
H	1.949749	-2.787869	-1.008419

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	1.785403
O2	C11	1.401038
O2	C18	1.408694
O3	C14	1.217355
N4	C14	1.353058
N4	C8	1.461524
N4	C5	1.428513
C5	C7	1.401731
C5	C6	1.401063
C6	C12	1.393320
C6	C9	1.506536
C7	C13	1.390543
C7	C10	1.505815
C8	H22	1.090139
C8	H23	1.088922
C8	C11	1.513847
C9	H25	1.093295
C9	C16	1.526496
C9	H24	1.087302
C10	H27	1.092189
C10	C17	1.526851
C10	H26	1.089362
C11	H28	1.099250
C11	H29	1.099728
C12	H30	1.083614
C12	C15	1.383529
C13	H31	1.083918
C13	C15	1.385098
C14	C19	1.519470
C15	H32	1.082685
C16	H35	1.090990
C16	H33	1.090405
C16	H34	1.089975
C17	H36	1.090514
C17	H37	1.090800
C17	H38	1.090699
C18	H39	1.100162
C18	C20	1.514352
C18	H40	1.099330
C19	H42	1.090100
C19	H41	1.084911
C20	C21	1.522413
C20	H43	1.092650
C20	H44	1.093542
C21	H47	1.090678
C21	H46	1.092404
C21	H45	1.090902

Solvation input


CPCM Dielectric	-0.03291864Eh
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	-1328.99887922	Eh
Nuclear Repulsion	2001.52433539	Eh
Electronic Energy	-3330.52321461	Eh
One Electron Energy	-5794.91515889	Eh
Two Electron Energy	2464.39194428	Eh
Potential Energy	-2653.25564813	Eh
Kinetic Energy	1324.25676891	Eh
Virial Ratio	2.00358096
Dispersion correction	-0.028714745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.00639	-4.46240	-1.45601
y	7.18100	-4.84885	2.33215
z	-13.53193	12.21820	-1.31373
μ [Debye]			7.74509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99887922	Eh
Final Single Point Energy	-1329.02759396
CPCM Dielectric	-0.03291864	Eh
Nuclear Repulsion	2001.52433539	Eh
Dispersion correction	-0.028714745	Eh

Report data

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