pretilachlor_CONF11_octanol

Title:	pretilachlor_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366439
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_CONF11_octanol
Cl	-2.308434	-1.745542	2.468662
O	2.301600	-0.063942	-1.657532
O	0.128571	-3.334996	0.742310
N	0.275110	-1.099105	0.434836
C	-0.370862	0.148537	0.179376
C	-0.906275	0.406510	-1.092427
C	-0.443540	1.097593	1.207412
C	1.733247	-1.128820	0.495478
C	-0.833481	-0.571196	-2.239820
C	0.134282	0.876625	2.581558
C	2.432225	-1.206897	-0.850974
C	-1.530006	1.632085	-1.306112
C	-1.075914	2.310130	0.945756
C	-0.412932	-2.246744	0.628972
C	-1.617842	2.577831	-0.298649
C	-2.195351	-0.951906	-2.812741
C	1.326999	1.785905	2.870117
C	2.985817	1.075999	-1.182536
C	-1.922001	-2.147304	0.763816
C	3.070587	2.115869	-2.281248
C	1.720121	2.646594	-2.737861
H	2.072468	-0.251464	1.046652
H	2.037576	-1.993355	1.084217
H	-0.306144	-1.478391	-1.950539
H	-0.233056	-0.121318	-3.034804
H	-0.644909	1.075605	3.321315
H	0.420386	-0.164610	2.725775
H	3.493423	-1.419187	-0.654498
H	2.038712	-2.048116	-1.426244
H	-1.943476	1.854904	-2.282544
H	-1.150336	3.049010	1.735284
H	-2.108350	3.524774	-0.485507
H	-2.073732	-1.668237	-3.626441
H	-2.726438	-0.090127	-3.217440
H	-2.838768	-1.414144	-2.063043
H	1.045865	2.839332	2.837307
H	2.134347	1.641802	2.150288
H	1.730513	1.585801	3.863693
H	2.477828	1.510832	-0.310099
H	3.998312	0.800563	-0.854991
H	-2.363051	-3.115911	0.543490
H	-2.390560	-1.391463	0.142503
H	3.673724	2.941862	-1.895075
H	3.623631	1.705224	-3.130993
H	1.155732	3.062170	-1.900415
H	1.107715	1.870893	-3.199197
H	1.843155	3.441208	-3.475374

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	1.793667
O2	C11	1.404971
O2	C18	1.411821
O3	C14	1.220804
N4	C8	1.459700
N4	C14	1.352097
N4	C5	1.427988
C5	C7	1.401017
C5	C6	1.403816
C6	C12	1.391667
C6	C9	1.509211
C7	C10	1.506978
C7	C13	1.392339
C8	H22	1.090237
C8	H23	1.089335
C8	C11	1.519078
C9	H25	1.093115
C9	H24	1.088472
C9	C16	1.525735
C10	H27	1.089415
C10	C17	1.527295
C10	H26	1.092690
C11	H28	1.099914
C11	H29	1.092446
C12	C15	1.384605
C12	H30	1.083524
C13	C15	1.383435
C13	H31	1.083899
C14	C19	1.518341
C15	H32	1.082689
C16	H33	1.090884
C16	H35	1.090732
C16	H34	1.090182
C17	H38	1.090898
C17	H36	1.090789
C17	H37	1.091206
C18	H39	1.099217
C18	H40	1.099226
C18	C20	1.515151
C19	H42	1.084838
C19	H41	1.086862
C20	H44	1.093871
C20	C21	1.521158
C20	H43	1.093238
C21	H45	1.092041
C21	H47	1.091089
C21	H46	1.090681

Solvation input


CPCM Dielectric	-0.02636328Eh
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	-1328.99510263	Eh
Nuclear Repulsion	2030.91585211	Eh
Electronic Energy	-3359.91095474	Eh
One Electron Energy	-5853.20813018	Eh
Two Electron Energy	2493.29717544	Eh
Potential Energy	-2653.24046788	Eh
Kinetic Energy	1324.24536526	Eh
Virial Ratio	2.00358675
Dispersion correction	-0.030431551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32222	-15.90703	0.41519
y	18.14465	-16.28102	1.86363
z	-16.74805	16.20997	-0.53808
μ [Debye]			5.04213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99510263	Eh
Final Single Point Energy	-1329.02553418
CPCM Dielectric	-0.02636328	Eh
Nuclear Repulsion	2030.91585211	Eh
Dispersion correction	-0.030431551	Eh

Report data

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