pretilachlor_CONF1640_octanol

Title:	pretilachlor_CONF1640_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366397
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_CONF1640_octanol
Cl	-2.145002	-3.195931	2.066423
O	2.568533	-0.429762	-1.256226
O	0.547135	-2.145078	1.983131
N	0.203604	-0.262288	0.788969
C	-0.722349	0.685216	0.250457
C	-1.171492	0.533859	-1.073242
C	-1.152749	1.744884	1.055000
C	1.603658	0.137970	0.950543
C	-0.737777	-0.649292	-1.902517
C	-0.711117	1.928587	2.483814
C	2.625207	-0.637832	0.131436
C	-2.050803	1.486648	-1.575302
C	-2.035580	2.675141	0.509439
C	-0.219402	-1.373931	1.437950
C	-2.476276	2.551328	-0.793752
C	-1.193440	-0.644420	-3.352443
C	0.239021	3.109565	2.664904
C	3.052126	0.821724	-1.695113
C	-1.728281	-1.565707	1.496102
C	3.105451	0.833884	-3.208791
C	4.018642	-0.228498	-3.801161
H	1.664853	1.200549	0.718221
H	1.886411	0.038753	2.001989
H	-1.100167	-1.568676	-1.430820
H	0.348828	-0.725859	-1.870971
H	-1.599049	2.095684	3.098906
H	-0.242109	1.024971	2.873753
H	3.616480	-0.364482	0.520148
H	2.504712	-1.709216	0.292703
H	-2.418337	1.404111	-2.589207
H	-2.385446	3.497883	1.122278
H	-3.163600	3.279716	-1.205240
H	-0.834914	0.232440	-3.894154
H	-2.279703	-0.676769	-3.448078
H	-0.799409	-1.524185	-3.861881
H	0.519606	3.217134	3.713476
H	-0.222814	4.046223	2.349947
H	1.155700	2.981529	2.088429
H	2.411113	1.641602	-1.346428
H	4.055393	1.002610	-1.282193
H	-2.214582	-1.417260	0.535266
H	-2.154973	-0.845576	2.196526
H	2.093085	0.726480	-3.610270
H	3.448657	1.826507	-3.511593
H	3.668405	-1.237230	-3.581703
H	5.035773	-0.138339	-3.413673
H	4.072978	-0.133740	-4.886337

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	1.776669
O2	C11	1.404319
O2	C18	1.411631
O3	C14	1.216334
N4	C14	1.354939
N4	C8	1.465082
N4	C5	1.430087
C5	C7	1.398367
C5	C6	1.405993
C6	C9	1.508526
C6	C12	1.390345
C7	C10	1.506750
C7	C13	1.393702
C8	H23	1.093312
C8	H22	1.089400
C8	C11	1.521962
C9	H24	1.095030
C9	C16	1.519848
C9	H25	1.089756
C10	H27	1.090203
C10	H26	1.093015
C10	C17	1.526521
C11	H29	1.090133
C11	H28	1.099290
C12	H30	1.081618
C12	C15	1.387585
C13	C15	1.381249
C13	H31	1.083920
C14	C19	1.522129
C15	H32	1.082721
C16	H33	1.091272
C16	H34	1.090944
C16	H35	1.090309
C17	H38	1.090421
C17	H36	1.090781
C17	H37	1.090788
C18	H40	1.099894
C18	C20	1.514666
C18	H39	1.097579
C19	H42	1.091443
C19	H41	1.087075
C20	H44	1.093060
C20	H43	1.094352
C20	C21	1.521011
C21	H47	1.090660
C21	H46	1.092168
C21	H45	1.090123

Solvation input


CPCM Dielectric	-0.02826944Eh
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	-1328.99745450	Eh
Nuclear Repulsion	1955.06892157	Eh
Electronic Energy	-3284.06637606	Eh
One Electron Energy	-5701.18931750	Eh
Two Electron Energy	2417.12294144	Eh
Potential Energy	-2653.23513965	Eh
Kinetic Energy	1324.23768515	Eh
Virial Ratio	2.00359435
Dispersion correction	-0.026425501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99728	-19.11394	-0.11666
y	21.25090	-18.30048	2.95042
z	-20.05761	19.32083	-0.73678
μ [Debye]			7.73536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9974545	Eh
Final Single Point Energy	-1329.02388
CPCM Dielectric	-0.02826944	Eh
Nuclear Repulsion	1955.06892157	Eh
Dispersion correction	-0.026425501	Eh

Report data

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