butachlor_CONF70_water

Title:	butachlor_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368615
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_CONF70_water
Cl	-1.077378	1.041844	2.758502
O	2.076587	0.120235	-1.066800
O	0.463795	2.804050	0.242367
N	-0.172470	0.744985	-0.455457
C	-1.158978	-0.291741	-0.445206
C	-0.958438	-1.441276	0.324834
C	-2.308393	-0.131663	-1.234223
C	0.281559	-1.697433	1.136916
C	-2.543549	1.067445	-2.115562
C	0.869065	0.685110	-1.476845
C	-1.950791	-2.420101	0.316878
C	-3.271902	-1.133849	-1.212008
C	4.342595	0.364621	-0.328558
C	2.950273	0.961945	-0.325347
C	-3.099700	-2.269852	-0.438018
C	-0.311764	1.862664	0.299653
C	4.475885	-1.001104	0.339841
C	1.130241	-2.815380	0.537385
C	-2.221364	0.782544	-3.580115
C	-1.487324	1.928749	1.258203
C	4.134648	-0.993024	1.822890
H	-0.014902	-1.981835	2.148797
H	0.877461	-0.792387	1.240524
H	-1.967798	1.932012	-1.783986
H	-3.593799	1.355461	-2.034789
H	1.020803	1.689212	-1.884064
H	0.491041	0.046530	-2.272974
H	-1.816498	-3.309806	0.920686
H	-4.171374	-1.014438	-1.804327
H	4.994849	1.078563	0.183381
H	4.703588	0.308750	-1.359493
H	2.587568	1.087712	0.700744
H	2.985608	1.957618	-0.781427
H	-3.863972	-3.036168	-0.421586
H	3.857399	-1.737677	-0.179412
H	5.506962	-1.341360	0.214220
H	1.447315	-2.577425	-0.478191
H	0.578947	-3.755917	0.498950
H	2.024897	-2.984070	1.137954
H	-2.422819	1.660842	-4.194210
H	-2.827658	-0.038185	-3.965506
H	-1.173528	0.514789	-3.717862
H	-1.655159	2.968032	1.527301
H	-2.408900	1.508917	0.864496
H	4.753830	-0.274843	2.364742
H	4.302197	-1.973451	2.270435
H	3.092141	-0.728523	2.006353

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	1.790406
O2	C10	1.394751
O2	C14	1.421814
O3	C16	1.221057
N4	C16	1.356024
N4	C5	1.431120
N4	C10	1.460005
C5	C7	1.403327
C5	C6	1.398073
C6	C8	1.504223
C6	C11	1.393889
C7	C12	1.390403
C7	C9	1.506624
C8	C18	1.526271
C8	H23	1.088550
C8	H22	1.092097
C9	H25	1.092018
C9	H24	1.090371
C9	C19	1.526397
C10	H26	1.094108
C10	H27	1.088351
C11	C15	1.382908
C11	H28	1.083602
C12	C15	1.385358
C12	H29	1.083582
C13	C14	1.515047
C13	H30	1.094180
C13	H31	1.093739
C13	C17	1.526345
C14	H33	1.095729
C14	H32	1.095552
C15	H34	1.082415
C16	C20	1.518264
C17	H35	1.093018
C17	H36	1.093012
C17	C21	1.521822
C18	H39	1.090664
C18	H37	1.090208
C18	H38	1.090877
C19	H42	1.090242
C19	H40	1.090461
C19	H41	1.090740
C20	H43	1.086596
C20	H44	1.086539
C21	H45	1.092142
C21	H47	1.091073
C21	H46	1.090691

Solvation input


CPCM Dielectric	-0.02880966Eh
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	-1328.98710945	Eh
Nuclear Repulsion	2003.06456027	Eh
Electronic Energy	-3332.05166972	Eh
One Electron Energy	-5797.77049659	Eh
Two Electron Energy	2465.71882687	Eh
Potential Energy	-2653.24243736	Eh
Kinetic Energy	1324.25532792	Eh
Virial Ratio	2.00357316
Dispersion correction	-0.028996485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.42986	-18.69831	-1.26845
y	-10.65409	9.99545	-0.65864
z	-12.55503	11.56598	-0.98904
μ [Debye]			4.41788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98710945	Eh
Final Single Point Energy	-1329.01610593
CPCM Dielectric	-0.02880966	Eh
Nuclear Repulsion	2003.06456027	Eh
Dispersion correction	-0.028996485	Eh

Report data

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