butachlor_CONF455_water

Title:	butachlor_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368639
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_CONF455_water
Cl	-1.743618	2.931583	2.355311
O	2.044864	-0.664527	-0.488396
O	0.574552	2.322909	0.750637
N	-0.085817	0.371232	-0.196622
C	-1.117967	-0.601506	-0.388282
C	-1.211215	-1.705987	0.467387
C	-2.016528	-0.422504	-1.450648
C	-0.286559	-1.939457	1.632815
C	-1.958772	0.756435	-2.387044
C	1.115087	0.241132	-1.006819
C	-2.222430	-2.635635	0.234763
C	-3.009753	-1.376756	-1.646011
C	3.868317	0.812269	0.265638
C	2.811130	-0.218677	0.623687
C	-3.112889	-2.478184	-0.812909
C	-0.263553	1.451914	0.606217
C	4.825101	0.384183	-0.843821
C	0.636582	-3.137356	1.420026
C	-1.520895	0.367213	-3.796666
C	-1.614154	1.506339	1.303788
C	5.600798	-0.887236	-0.532977
H	-0.894613	-2.119309	2.522642
H	0.306340	-1.051805	1.848438
H	-1.295502	1.532251	-2.005039
H	-2.953709	1.204956	-2.437866
H	1.539303	1.233801	-1.165790
H	0.820901	-0.156245	-1.977227
H	-2.313843	-3.490964	0.893638
H	-3.716974	-1.246294	-2.456558
H	4.433747	1.011210	1.181585
H	3.397036	1.761769	-0.001917
H	3.281117	-1.117828	1.026083
H	2.166684	0.170913	1.418714
H	-3.895713	-3.208024	-0.973596
H	4.276699	0.259270	-1.780915
H	5.530118	1.199293	-1.021524
H	0.069389	-4.062849	1.312538
H	1.307315	-3.259268	2.271206
H	1.247102	-3.018357	0.526050
H	-1.503994	1.242537	-4.446676
H	-2.202730	-0.359351	-4.240089
H	-0.521724	-0.069588	-3.800456
H	-2.422522	1.552502	0.574307
H	-1.771066	0.622828	1.920578
H	6.151662	-0.794742	0.405332
H	6.325562	-1.107412	-1.317798
H	4.949008	-1.757790	-0.446242

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	1.775889
O2	C14	1.422208
O2	C10	1.397664
O3	C16	1.217337
N4	C10	1.454481
N4	C16	1.357945
N4	C5	1.431184
C5	C6	1.400265
C5	C7	1.402881
C6	C8	1.505895
C6	C11	1.393167
C7	C12	1.391136
C7	C9	1.506675
C8	H22	1.092643
C8	C18	1.527230
C8	H23	1.089013
C9	H24	1.089837
C9	C19	1.526520
C9	H25	1.092545
C10	H26	1.091157
C10	H27	1.089103
C11	H28	1.083541
C11	C15	1.383953
C12	C15	1.384861
C12	H29	1.083590
C13	C14	1.519438
C13	C17	1.526300
C13	H31	1.093271
C13	H30	1.094645
C14	H33	1.095061
C14	H32	1.091459
C15	H34	1.082266
C16	C20	1.521082
C17	H36	1.092260
C17	H35	1.092929
C17	C21	1.521459
C18	H39	1.089077
C18	H38	1.090529
C18	H37	1.090779
C19	H41	1.090604
C19	H40	1.090409
C19	H42	1.090483
C20	H43	1.089831
C20	H44	1.088872
C21	H45	1.091984
C21	H46	1.090736
C21	H47	1.090971

Solvation input


CPCM Dielectric	-0.03236721Eh
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	-1328.98932194	Eh
Nuclear Repulsion	1955.72252959	Eh
Electronic Energy	-3284.71185152	Eh
One Electron Energy	-5702.54768215	Eh
Two Electron Energy	2417.83583063	Eh
Potential Energy	-2653.23175551	Eh
Kinetic Energy	1324.24243357	Eh
Virial Ratio	2.00358461
Dispersion correction	-0.026850865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.74253	-23.74172	-0.99919
y	-18.14104	16.47573	-1.66531
z	-14.34547	13.45526	-0.89021
μ [Debye]			5.43023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98932194	Eh
Final Single Point Energy	-1329.0161728
CPCM Dielectric	-0.03236721	Eh
Nuclear Repulsion	1955.72252959	Eh
Dispersion correction	-0.026850865	Eh

Report data

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