butachlor_CONF55_water

Title:	butachlor_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368626
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
butachlor_CONF55_water
Cl	-1.424292	1.504150	2.715706
O	2.023640	-0.076275	-0.685535
O	0.233583	2.750654	0.262201
N	-0.240507	0.675634	-0.515123
C	-1.152440	-0.422457	-0.613393
C	-1.113942	-1.460943	0.322209
C	-2.061920	-0.429791	-1.680494
C	-0.112356	-1.546133	1.443105
C	-2.134151	0.674654	-2.702529
C	0.978855	0.603625	-1.309651
C	-2.043683	-2.492134	0.193572
C	-2.962177	-1.484431	-1.776333
C	3.929721	-0.138683	0.760929
C	2.717986	0.651432	0.316979
C	-2.962526	-2.505757	-0.839808
C	-0.516649	1.788434	0.206837
C	4.955054	-0.394803	-0.337136
C	0.877161	-2.690794	1.240161
C	-3.228237	1.692242	-2.391927
C	-1.813963	1.815899	0.994160
C	6.210597	-1.067810	0.195183
H	-0.649505	-1.704153	2.380820
H	0.429201	-0.610453	1.563603
H	-2.337718	0.226303	-3.677064
H	-1.180259	1.193090	-2.801793
H	1.273799	1.616191	-1.595333
H	0.748480	0.044151	-2.215223
H	-2.040741	-3.296237	0.919941
H	-3.672564	-1.500225	-2.594488
H	3.609706	-1.086850	1.205578
H	4.398468	0.430951	1.568902
H	2.071784	0.838624	1.181410
H	3.028931	1.626549	-0.079599
H	-3.676447	-3.315241	-0.920149
H	4.518515	-1.015444	-1.123007
H	5.221828	0.555727	-0.809230
H	0.371460	-3.656693	1.217504
H	1.603157	-2.717814	2.053668
H	1.426429	-2.582150	0.305730
H	-4.203588	1.211675	-2.306610
H	-3.291915	2.437525	-3.185305
H	-3.037131	2.223962	-1.459171
H	-2.241097	2.814145	0.930009
H	-2.557710	1.087957	0.688550
H	6.699061	-0.452103	0.952786
H	6.935477	-1.247881	-0.599497
H	5.980426	-2.031032	0.654440

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	C20	1.792415
O2	C10	1.394045
O2	C14	1.420109
O3	C16	1.221385
N4	C16	1.354919
N4	C5	1.430763
N4	C10	1.457156
C5	C6	1.398316
C5	C7	1.402110
C6	C8	1.505603
C6	C11	1.394389
C7	C9	1.506510
C7	C12	1.389933
C8	C18	1.526623
C8	H23	1.087796
C8	H22	1.092158
C9	C19	1.526101
C9	H25	1.090201
C9	H24	1.091868
C10	H26	1.092656
C10	H27	1.089103
C11	C15	1.382871
C11	H28	1.083606
C12	C15	1.385708
C12	H29	1.083641
C13	C17	1.524025
C13	C14	1.513167
C13	H31	1.094087
C13	H30	1.095054
C14	H33	1.097640
C14	H32	1.095381
C15	H34	1.082313
C16	C20	1.517780
C17	H36	1.094326
C17	H35	1.092408
C17	C21	1.520753
C18	H38	1.090685
C18	H37	1.090508
C18	H39	1.089339
C19	H42	1.090542
C19	H41	1.090390
C19	H40	1.090657
C20	H43	1.087683
C20	H44	1.084646
C21	H45	1.091629
C21	H47	1.091647
C21	H46	1.090593

Solvation input


CPCM Dielectric	-0.03004733Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.98949181	Eh
Nuclear Repulsion	1969.71772985	Eh
Electronic Energy	-3298.70722166	Eh
One Electron Energy	-5730.86564882	Eh
Two Electron Energy	2432.15842716	Eh
Potential Energy	-2653.25259333	Eh
Kinetic Energy	1324.26310152	Eh
Virial Ratio	2.00356907
Dispersion correction	-0.027528126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41973	-21.59603	-1.17630
y	-10.89875	9.88862	-1.01013
z	-11.11753	9.98508	-1.13245
μ [Debye]			4.88031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98949181	Eh
Final Single Point Energy	-1329.01701994
CPCM Dielectric	-0.03004733	Eh
Nuclear Repulsion	1969.71772985	Eh
Dispersion correction	-0.027528126	Eh

Report data

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