butachlor_CONF515_water

Title:	butachlor_CONF515_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368631
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_CONF515_water
Cl	-2.360413	1.566965	2.066641
O	2.215813	-0.925127	-0.282632
O	1.038979	1.783239	1.647415
N	0.193006	-0.050293	0.618293
C	-0.885602	-0.708522	-0.050364
C	-1.697701	-1.571022	0.703270
C	-1.064310	-0.542339	-1.428680
C	-1.465177	-1.795585	2.176852
C	-0.200619	0.364105	-2.270135
C	1.390397	-0.846593	0.842304
C	-2.711720	-2.257362	0.044191
C	-2.091881	-1.253920	-2.045329
C	3.894079	-0.024588	-1.723612
C	3.036625	0.213767	-0.498441
C	-2.906934	-2.102223	-1.318767
C	0.123663	1.229417	1.058049
C	4.744171	1.190918	-2.082707
C	-2.731014	-1.992979	2.999768
C	-0.996214	1.346564	-3.123473
C	-1.164600	1.988266	0.801647
C	5.791665	1.547562	-1.036950
H	-0.900880	-0.964905	2.598823
H	-0.823702	-2.674999	2.296023
H	0.422619	-0.253636	-2.922974
H	0.490012	0.928694	-1.646996
H	1.078582	-1.866012	1.065959
H	1.922080	-0.453365	1.711733
H	-3.356383	-2.928729	0.596243
H	-2.249563	-1.148016	-3.111298
H	3.241291	-0.265025	-2.567936
H	4.540065	-0.893046	-1.562673
H	3.654793	0.391460	0.389532
H	2.430465	1.113155	-0.658421
H	-3.697533	-2.649286	-1.815881
H	5.242765	0.995760	-3.034606
H	4.090681	2.051105	-2.255894
H	-2.479727	-2.046461	4.059110
H	-3.254569	-2.915098	2.748962
H	-3.427412	-1.165169	2.864768
H	-1.629672	1.985873	-2.506927
H	-1.635886	0.843702	-3.848430
H	-0.318219	1.992274	-3.682018
H	-0.963691	3.052989	0.884589
H	-1.614308	1.785673	-0.166078
H	5.343694	1.850109	-0.089697
H	6.416685	2.374626	-1.375530
H	6.449693	0.700368	-0.833864

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	1.790998
O2	C14	1.420347
O2	C10	1.397484
O3	C16	1.221423
N4	C10	1.455342
N4	C16	1.354936
N4	C5	1.429602
C5	C7	1.399753
C5	C6	1.404057
C6	C8	1.508622
C6	C11	1.390569
C7	C12	1.393738
C7	C9	1.508526
C8	H23	1.095016
C8	C18	1.522662
C8	H22	1.089275
C9	H24	1.093722
C9	H25	1.088133
C9	C19	1.525248
C10	H27	1.092347
C10	H26	1.089250
C11	C15	1.385580
C11	H28	1.082167
C12	C15	1.382686
C12	H29	1.082760
C13	C14	1.514293
C13	H30	1.093995
C13	H31	1.094266
C13	C17	1.526126
C14	H32	1.096450
C14	H33	1.096322
C15	H34	1.082334
C16	C20	1.516976
C17	C21	1.522513
C17	H35	1.092151
C17	H36	1.094059
C18	H39	1.090167
C18	H37	1.090051
C18	H38	1.089641
C19	H42	1.090225
C19	H40	1.090923
C19	H41	1.089777
C20	H44	1.086174
C20	H43	1.086683
C21	H45	1.090642
C21	H47	1.091779
C21	H46	1.090560

Solvation input


CPCM Dielectric	-0.03052820Eh
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	-1328.98723949	Eh
Nuclear Repulsion	1967.99957362	Eh
Electronic Energy	-3296.98681311	Eh
One Electron Energy	-5727.30123208	Eh
Two Electron Energy	2430.31441897	Eh
Potential Energy	-2653.24575724	Eh
Kinetic Energy	1324.25851774	Eh
Virial Ratio	2.00357084
Dispersion correction	-0.026730227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.79377	-21.22863	-0.43485
y	-2.66737	2.09948	-0.56789
z	-15.35835	14.04186	-1.31650
μ [Debye]			3.80826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98723949	Eh
Final Single Point Energy	-1329.01396972
CPCM Dielectric	-0.0305282	Eh
Nuclear Repulsion	1967.99957362	Eh
Dispersion correction	-0.026730227	Eh

Report data

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