butachlor_CONF946_water

Title:	butachlor_CONF946_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368599
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_CONF946_water
Cl	-3.075633	0.835274	2.037986
O	2.150625	0.975514	-0.180419
O	-0.514745	2.968478	1.651402
N	-0.001331	0.996624	0.654043
C	-0.405406	-0.162122	-0.080801
C	-0.605461	-1.365552	0.606033
C	-0.531830	-0.081201	-1.474742
C	-0.443585	-1.510251	2.096695
C	-0.312805	1.190886	-2.256229
C	1.403903	1.070455	0.997824
C	-0.944519	-2.496422	-0.132068
C	-0.870438	-1.238103	-2.170615
C	3.974102	-0.062194	-1.335644
C	3.451028	0.439801	-0.006318
C	-1.074676	-2.436944	-1.508247
C	-0.858550	1.971811	1.033022
C	3.123604	-1.146451	-1.996540
C	0.769414	-2.357247	2.475278
C	-1.538618	1.628823	-3.053253
C	-2.325108	1.769546	0.704092
C	2.850674	-2.356062	-1.112336
H	-1.342459	-1.985011	2.496214
H	-0.377059	-0.538071	2.583499
H	0.520388	1.030056	-2.945792
H	-0.006141	2.005723	-1.603277
H	1.654968	0.247615	1.675233
H	1.591784	2.006345	1.525283
H	-1.108693	-3.434713	0.384387
H	-0.965156	-1.199922	-3.249030
H	4.981394	-0.448172	-1.152058
H	4.091789	0.778820	-2.024933
H	3.426113	-0.377573	0.724301
H	4.128004	1.201158	0.397839
H	-1.334251	-3.326434	-2.067694
H	2.174511	-0.724409	-2.335875
H	3.641377	-1.475475	-2.900716
H	0.846109	-2.449442	3.559112
H	1.699264	-1.916276	2.113212
H	0.699728	-3.364225	2.062642
H	-2.389686	1.830217	-2.401856
H	-1.845568	0.874421	-3.777516
H	-1.322816	2.543636	-3.605483
H	-2.814367	2.738699	0.661625
H	-2.516198	1.228975	-0.216486
H	3.778999	-2.803833	-0.750485
H	2.307315	-3.125170	-1.663169
H	2.246992	-2.101618	-0.238562

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	1.793161
O2	C14	1.417162
O2	C10	1.398165
O3	C16	1.222269
N4	C10	1.448558
N4	C16	1.352568
N4	C5	1.430372
C5	C7	1.402000
C5	C6	1.400002
C6	C8	1.506391
C6	C11	1.392343
C7	C9	1.508940
C7	C12	1.391875
C8	H23	1.089283
C8	H22	1.092239
C8	C18	1.527119
C9	H25	1.088278
C9	C19	1.526320
C9	H24	1.093423
C10	H27	1.090597
C10	H26	1.094980
C11	C15	1.383599
C11	H28	1.083545
C12	H29	1.083240
C12	C15	1.384798
C13	H30	1.094221
C13	C14	1.514171
C13	H31	1.093743
C13	C17	1.528314
C14	H33	1.096040
C14	H32	1.096597
C15	H34	1.082383
C16	C20	1.516542
C17	C21	1.522979
C17	H36	1.092648
C17	H35	1.092724
C18	H37	1.090449
C18	H39	1.090472
C18	H38	1.090948
C19	H42	1.090143
C19	H40	1.090502
C19	H41	1.089907
C20	H44	1.084526
C20	H43	1.086478
C21	H45	1.092347
C21	H46	1.090955
C21	H47	1.092087

Solvation input


CPCM Dielectric	-0.03163984Eh
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	-1328.98471887	Eh
Nuclear Repulsion	2031.88847250	Eh
Electronic Energy	-3360.87319137	Eh
One Electron Energy	-5855.18848271	Eh
Two Electron Energy	2494.31529135	Eh
Potential Energy	-2653.24756367	Eh
Kinetic Energy	1324.26284480	Eh
Virial Ratio	2.00356566
Dispersion correction	-0.030570012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.05059	-23.27489	0.77570
y	-13.64470	11.93221	-1.71249
z	-15.07492	13.91042	-1.16451
μ [Debye]			5.62101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98471887	Eh
Final Single Point Energy	-1329.01528888
CPCM Dielectric	-0.03163984	Eh
Nuclear Repulsion	2031.8884725	Eh
Dispersion correction	-0.030570012	Eh

Report data

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