butachlor_CONF108_water

Title:	butachlor_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368689
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_CONF108_water
Cl	-1.518909	2.804016	0.641836
O	2.227917	-0.510248	-0.048077
O	0.624839	1.190095	2.482438
N	0.027545	-0.315865	0.897275
C	-1.003866	-0.904785	0.100012
C	-1.747286	-1.956736	0.654362
C	-1.243757	-0.443250	-1.197599
C	-1.507595	-2.486429	2.044519
C	-0.415612	0.613535	-1.878162
C	1.329588	-0.972211	0.913615
C	-2.774256	-2.511393	-0.100716
C	-2.294137	-1.018057	-1.912302
C	4.113964	0.861742	-0.613322
C	2.874780	0.721330	0.244831
C	-3.057227	-2.037034	-1.371795
C	-0.216883	0.726393	1.728542
C	3.853354	0.929457	-2.112668
C	-2.511869	-1.950511	3.061713
C	0.389125	0.037372	-3.039970
C	-1.599013	1.352526	1.691874
C	5.125514	1.187868	-2.905872
H	-0.496559	-2.265757	2.386706
H	-1.585532	-3.575276	2.013737
H	0.255139	1.105274	-1.176010
H	-1.080181	1.392672	-2.257444
H	1.162248	-2.025508	0.693456
H	1.751449	-0.893662	1.919077
H	-3.359907	-3.321444	0.317576
H	-2.509565	-0.658244	-2.911460
H	4.806846	0.044386	-0.389970
H	4.614953	1.780829	-0.294573
H	3.160940	0.749699	1.302006
H	2.197982	1.565282	0.062782
H	-3.869073	-2.467749	-1.943468
H	3.397313	-0.000884	-2.458221
H	3.125840	1.721464	-2.316955
H	-3.535796	-2.186284	2.769558
H	-2.439296	-0.868313	3.174044
H	-2.335158	-2.394738	4.041619
H	-0.261843	-0.389313	-3.803975
H	1.065706	-0.748582	-2.704606
H	0.988094	0.814661	-3.515293
H	-2.388110	0.713836	1.309721
H	-1.859622	1.685746	2.693411
H	5.861480	0.398125	-2.743547
H	5.589129	2.132706	-2.616056
H	4.926126	1.234375	-3.977104

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	1.793271
O2	C10	1.394724
O2	C14	1.421623
O3	C16	1.221423
N4	C16	1.355379
N4	C10	1.458209
N4	C5	1.430477
C5	C7	1.397983
C5	C6	1.402347
C6	C11	1.390128
C6	C8	1.506839
C7	C12	1.394454
C7	C9	1.505252
C8	H23	1.092067
C8	H22	1.089946
C8	C18	1.526584
C9	H25	1.092045
C9	C19	1.526225
C9	H24	1.088454
C10	H27	1.093202
C10	H26	1.088994
C11	C15	1.385904
C11	H28	1.083576
C12	H29	1.083601
C12	C15	1.383029
C13	C17	1.523332
C13	H31	1.094217
C13	H30	1.094551
C13	C14	1.513842
C14	H32	1.095587
C14	H33	1.097020
C15	H34	1.082321
C16	C20	1.517785
C17	H36	1.094662
C17	C21	1.521295
C17	H35	1.092206
C18	H39	1.090312
C18	H37	1.090582
C18	H38	1.090430
C19	H41	1.089933
C19	H42	1.090355
C19	H40	1.090653
C20	H44	1.087212
C20	H43	1.084730
C21	H47	1.090622
C21	H46	1.091628
C21	H45	1.091645

Solvation input


CPCM Dielectric	-0.02987379Eh
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	-1328.98849761	Eh
Nuclear Repulsion	1978.27320589	Eh
Electronic Energy	-3307.26170349	Eh
One Electron Energy	-5748.03707349	Eh
Two Electron Energy	2440.77537000	Eh
Potential Energy	-2653.24572104	Eh
Kinetic Energy	1324.25722343	Eh
Virial Ratio	2.00357278
Dispersion correction	-0.027973996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.10751	-19.22628	-1.11877
y	-10.18783	8.67386	-1.51396
z	-11.14846	10.87919	-0.26927
μ [Debye]			4.83359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98849761	Eh
Final Single Point Energy	-1329.01647161
CPCM Dielectric	-0.02987379	Eh
Nuclear Repulsion	1978.27320589	Eh
Dispersion correction	-0.027973996	Eh

Report data

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