pretilachlor_CONF391_octanol

Title:	pretilachlor_CONF391_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366346
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_CONF391_octanol
Cl	-0.327393	-2.767996	2.638301
O	2.576209	0.719316	-0.882231
O	0.985499	-2.121793	0.163332
N	-0.205637	-0.306913	-0.478806
C	-1.271934	0.606568	-0.215892
C	-2.528385	0.351160	-0.786818
C	-1.056602	1.729848	0.594875
C	0.474270	-0.209765	-1.766011
C	-2.812153	-0.858731	-1.638641
C	0.255885	2.019714	1.276679
C	1.545126	0.867416	-1.822600
C	-3.563864	1.246200	-0.541617
C	-2.125252	2.595776	0.817090
C	0.106938	-1.307973	0.377027
C	-3.366119	2.363441	0.251848
C	-3.106869	-0.504470	-3.093872
C	0.848874	3.378316	0.915721
C	3.576292	-0.216142	-1.229016
C	-0.743019	-1.357679	1.640952
C	4.622575	-0.249606	-0.134102
C	4.096687	-0.719672	1.214507
H	0.881026	-1.186773	-2.022805
H	-0.266281	0.031150	-2.531156
H	-3.678218	-1.378631	-1.220619
H	-1.987749	-1.570651	-1.598336
H	0.095762	1.983425	2.358595
H	0.987135	1.245406	1.055272
H	1.939581	0.891082	-2.848079
H	1.088369	1.843506	-1.641979
H	-4.542636	1.055071	-0.966101
H	-1.983419	3.460554	1.454242
H	-4.184978	3.045410	0.442902
H	-3.984685	0.136974	-3.181627
H	-3.300265	-1.406334	-3.676139
H	-2.269364	0.017147	-3.559029
H	1.021794	3.471529	-0.156861
H	1.806543	3.517745	1.418700
H	0.200578	4.201567	1.217691
H	3.156096	-1.219958	-1.369546
H	4.043403	0.070006	-2.181671
H	-1.803375	-1.419211	1.398495
H	-0.591584	-0.468024	2.250942
H	5.421195	-0.917152	-0.468101
H	5.074756	0.741767	-0.036646
H	3.686295	-1.728981	1.153667
H	3.314840	-0.065534	1.602516
H	4.897579	-0.738730	1.955117

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	1.776638
O2	C11	1.403339
O2	C18	1.412624
O3	C14	1.216486
N4	C14	1.353615
N4	C5	1.428482
N4	C8	1.458975
C5	C6	1.403517
C5	C7	1.401952
C6	C12	1.390481
C6	C9	1.506640
C7	C13	1.393278
C7	C10	1.507150
C8	H22	1.089008
C8	C11	1.519952
C8	H23	1.091743
C9	H24	1.093209
C9	H25	1.089998
C9	C16	1.526452
C10	C17	1.525689
C10	H27	1.087796
C10	H26	1.094303
C11	H28	1.098982
C11	H29	1.092704
C12	C15	1.384528
C12	H30	1.083841
C13	C15	1.383195
C13	H31	1.083476
C14	C19	1.523944
C15	H32	1.082642
C16	H34	1.090777
C16	H35	1.090812
C16	H33	1.090739
C17	H37	1.090669
C17	H38	1.090512
C17	H36	1.090423
C18	H40	1.098920
C18	C20	1.514815
C18	H39	1.097251
C19	H42	1.089269
C19	H41	1.089462
C20	C21	1.521929
C20	H43	1.093145
C20	H44	1.093977
C21	H45	1.091251
C21	H47	1.091006
C21	H46	1.090748

Solvation input


CPCM Dielectric	-0.02868769Eh
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	-1328.99899847	Eh
Nuclear Repulsion	1981.50057363	Eh
Electronic Energy	-3310.49957210	Eh
One Electron Energy	-5754.73122762	Eh
Two Electron Energy	2444.23165552	Eh
Potential Energy	-2653.24023493	Eh
Kinetic Energy	1324.24123646	Eh
Virial Ratio	2.00359282
Dispersion correction	-0.027656238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62442	-11.06432	-1.43990
y	16.03644	-14.21759	1.81885
z	-15.07890	13.72302	-1.35588
μ [Debye]			6.82980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99899847	Eh
Final Single Point Energy	-1329.0266547
CPCM Dielectric	-0.02868769	Eh
Nuclear Repulsion	1981.50057363	Eh
Dispersion correction	-0.027656238	Eh

Report data

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