butachlor_CONF405_water

Title:	butachlor_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368642
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_CONF405_water
Cl	-2.821135	2.171138	1.141318
O	2.230780	0.356453	-0.984415
O	0.465395	2.623089	1.004949
N	0.006339	0.745707	-0.180293
C	-0.834610	-0.391310	-0.395922
C	-0.568876	-1.583414	0.294099
C	-1.879885	-0.280695	-1.320005
C	0.583035	-1.673425	1.264365
C	-2.118417	0.987831	-2.101017
C	1.022215	1.024850	-1.187483
C	-1.401009	-2.670962	0.054746
C	-2.681336	-1.400633	-1.533293
C	4.416555	0.232673	-0.005126
C	3.063192	0.909643	0.025696
C	-2.447546	-2.579706	-0.850219
C	-0.208161	1.619418	0.834098
C	4.398588	-1.245632	0.364977
C	0.728822	-2.998178	1.993685
C	-3.578620	1.285744	-2.410666
C	-1.366961	1.335137	1.772092
C	5.795486	-1.846493	0.397797
H	0.504113	-0.875620	2.008414
H	1.507781	-1.469063	0.722910
H	-1.560340	0.925991	-3.041167
H	-1.696506	1.840236	-1.569528
H	1.168147	2.106472	-1.248447
H	0.641059	0.677564	-2.146582
H	-1.236513	-3.605238	0.573693
H	-3.499230	-1.352019	-2.239951
H	5.056807	0.770250	0.700436
H	4.871467	0.367311	-0.991666
H	2.611477	0.780590	1.016561
H	3.182618	1.986498	-0.143767
H	-3.083829	-3.437850	-1.023981
H	3.925563	-1.365856	1.344826
H	3.781284	-1.804607	-0.342670
H	-0.145665	-3.231528	2.602236
H	1.589581	-2.954865	2.660931
H	0.892161	-3.830087	1.307898
H	-4.022218	0.555459	-3.086807
H	-3.662475	2.259829	-2.892738
H	-4.180752	1.312373	-1.502149
H	-1.615010	0.284918	1.889635
H	-1.139906	1.760941	2.745973
H	5.771722	-2.898890	0.682865
H	6.433659	-1.326310	1.114684
H	6.278359	-1.781370	-0.578920

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	1.792037
O2	C10	1.395930
O2	C14	1.421004
O3	C16	1.220747
N4	C16	1.355865
N4	C5	1.430559
N4	C10	1.457517
C5	C6	1.402803
C5	C7	1.399559
C6	C11	1.390142
C6	C8	1.508780
C7	C12	1.393584
C7	C9	1.508654
C8	C18	1.519254
C8	H23	1.090914
C8	H22	1.093769
C9	H25	1.089534
C9	H24	1.095060
C9	C19	1.522113
C10	H26	1.093123
C10	H27	1.088925
C11	H28	1.081312
C11	C15	1.386553
C12	C15	1.382556
C12	H29	1.081979
C13	C17	1.524036
C13	C14	1.513549
C13	H30	1.093951
C13	H31	1.094684
C14	H33	1.096630
C14	H32	1.096592
C15	H34	1.082340
C16	C20	1.517717
C17	H36	1.092832
C17	C21	1.520998
C17	H35	1.094674
C18	H39	1.090438
C18	H38	1.089954
C18	H37	1.090648
C19	H40	1.089616
C19	H42	1.090264
C19	H41	1.090076
C20	H44	1.086880
C20	H43	1.085497
C21	H46	1.091688
C21	H45	1.090581
C21	H47	1.091505

Solvation input


CPCM Dielectric	-0.02911423Eh
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	-1328.98868946	Eh
Nuclear Repulsion	1967.56404508	Eh
Electronic Energy	-3296.55273453	Eh
One Electron Energy	-5726.39069425	Eh
Two Electron Energy	2429.83795972	Eh
Potential Energy	-2653.24396835	Eh
Kinetic Energy	1324.25527890	Eh
Virial Ratio	2.00357439
Dispersion correction	-0.026860385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.75285	-24.85616	-0.10331
y	-16.97230	15.42048	-1.55182
z	-3.11499	3.05950	-0.05549
μ [Debye]			3.95565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98868946	Eh
Final Single Point Energy	-1329.01554984
CPCM Dielectric	-0.02911423	Eh
Nuclear Repulsion	1967.56404508	Eh
Dispersion correction	-0.026860385	Eh

Report data

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