pretilachlor_CONF1720_octanol

Title:	pretilachlor_CONF1720_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366387
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_CONF1720_octanol
Cl	-1.804895	-3.316074	1.945717
O	3.082552	0.166845	-1.687740
O	0.673493	-2.142097	1.048461
N	-0.066609	-0.158660	0.273207
C	-1.134955	0.768916	0.078327
C	-1.892058	0.731361	-1.101236
C	-1.369983	1.734932	1.067154
C	1.290307	0.278630	-0.043617
C	-1.699614	-0.312719	-2.172646
C	-0.576797	1.807613	2.345680
C	1.776506	-0.256677	-1.388809
C	-2.876265	1.701227	-1.279744
C	-2.373179	2.674373	0.852102
C	-0.244011	-1.367656	0.853530
C	-3.115649	2.665580	-0.316382
C	-2.974079	-1.086910	-2.497305
C	0.364259	3.008998	2.386387
C	4.107493	-0.538170	-1.014720
C	-1.673524	-1.677986	1.271861
C	5.444658	-0.185202	-1.632828
C	5.823800	1.281144	-1.488682
H	1.291339	1.368361	-0.070184
H	1.958734	-0.023628	0.764130
H	-0.922961	-1.019896	-1.886122
H	-1.340437	0.177243	-3.082368
H	-1.275946	1.877922	3.183014
H	-0.003334	0.894753	2.506866
H	1.705247	-1.351758	-1.411124
H	1.136292	0.129722	-2.184862
H	-3.463584	1.702807	-2.189968
H	-2.573017	3.421273	1.611575
H	-3.887134	3.408314	-0.474823
H	-3.380560	-1.579447	-1.612572
H	-2.767898	-1.859739	-3.238849
H	-3.754593	-0.445301	-2.906830
H	0.915554	3.032093	3.327366
H	-0.182870	3.948871	2.302182
H	1.093276	2.976627	1.575901
H	4.121507	-0.296016	0.056689
H	3.935469	-1.620531	-1.094224
H	-2.362455	-1.608496	0.431668
H	-2.008926	-0.972967	2.033416
H	6.201272	-0.807650	-1.147891
H	5.442021	-0.473755	-2.687751
H	5.099080	1.941224	-1.966481
H	6.794039	1.479686	-1.946602
H	5.893367	1.570121	-0.437673

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	1.776140
O2	C11	1.405164
O2	C18	1.414392
O3	C14	1.216376
N4	C8	1.460418
N4	C14	1.352744
N4	C5	1.428194
C5	C7	1.402214
C5	C6	1.402136
C6	C12	1.393258
C6	C9	1.508329
C7	C10	1.506338
C7	C13	1.391114
C8	H22	1.090055
C8	H23	1.091151
C8	C11	1.527247
C9	H25	1.093922
C9	H24	1.088754
C9	C16	1.526118
C10	H26	1.093106
C10	C17	1.526620
C10	H27	1.090025
C11	H29	1.092190
C11	H28	1.097624
C12	C15	1.383961
C12	H30	1.083261
C13	H31	1.083787
C13	C15	1.384447
C14	C19	1.521451
C15	H32	1.082565
C16	H33	1.091133
C16	H34	1.090717
C16	H35	1.090218
C17	H37	1.090780
C17	H36	1.090826
C17	H38	1.090597
C18	H40	1.098826
C18	H39	1.098523
C18	C20	1.514812
C19	H42	1.090648
C19	H41	1.088751
C20	H44	1.093678
C20	H43	1.093193
C20	C21	1.521413
C21	H47	1.092230
C21	H46	1.091088
C21	H45	1.090512

Solvation input


CPCM Dielectric	-0.02939007Eh
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	-1328.99763830	Eh
Nuclear Repulsion	1910.22679592	Eh
Electronic Energy	-3239.22443421	Eh
One Electron Energy	-5611.24049657	Eh
Two Electron Energy	2372.01606235	Eh
Potential Energy	-2653.23075028	Eh
Kinetic Energy	1324.23311198	Eh
Virial Ratio	2.00359795
Dispersion correction	-0.024921523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.08721	-20.06098	-0.97377
y	19.34941	-17.36699	1.98242
z	-12.73030	12.30541	-0.42489
μ [Debye]			5.71692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9976383	Eh
Final Single Point Energy	-1329.02255982
CPCM Dielectric	-0.02939007	Eh
Nuclear Repulsion	1910.22679592	Eh
Dispersion correction	-0.024921523	Eh

Report data

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