butachlor_CONF871_water

Title:	butachlor_CONF871_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368608
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_CONF871_water
Cl	-2.928480	1.991426	1.368586
O	2.056410	0.342710	-0.525348
O	0.492012	2.437501	1.537754
N	-0.123380	0.840665	0.057729
C	-0.906599	-0.312987	-0.255824
C	-0.616830	-1.539075	0.360550
C	-1.916033	-0.192920	-1.219513
C	0.464338	-1.717831	1.399666
C	-2.225288	1.096658	-1.934148
C	0.958790	1.156575	-0.838651
C	-1.374203	-2.648348	-0.007343
C	-2.651414	-1.327712	-1.548100
C	4.197374	-0.529307	-1.125704
C	3.166312	0.548529	-1.380559
C	-2.383323	-2.546709	-0.949785
C	-0.271458	1.544931	1.206686
C	4.751213	-0.553365	0.293743
C	-0.042922	-2.322478	2.705572
C	-1.864248	1.045201	-3.416809
C	-1.473145	1.221299	2.074245
C	5.826222	-1.614546	0.471686
H	0.959391	-0.775289	1.623228
H	1.240027	-2.366924	0.983768
H	-1.716453	1.937359	-1.464320
H	-3.294366	1.299131	-1.837177
H	1.204421	2.219635	-0.759157
H	0.626183	0.968835	-1.865241
H	-1.166000	-3.608950	0.447393
H	-3.444571	-1.250432	-2.282419
H	5.016750	-0.366680	-1.832244
H	3.769241	-1.505507	-1.375813
H	3.599202	1.543491	-1.207984
H	2.848388	0.514942	-2.431153
H	-2.961640	-3.421240	-1.218257
H	5.162960	0.430758	0.537823
H	3.945241	-0.734878	1.009461
H	0.773196	-2.398704	3.424778
H	-0.449576	-3.324205	2.567455
H	-0.821629	-1.705306	3.155629
H	-2.418651	0.264099	-3.938244
H	-0.801021	0.853035	-3.566109
H	-2.099899	1.994167	-3.899820
H	-1.679257	0.159484	2.173016
H	-1.318496	1.647483	3.061733
H	5.437350	-2.611686	0.256280
H	6.211038	-1.627086	1.492051
H	6.671646	-1.441223	-0.196848

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	1.791382
O2	C10	1.401893
O2	C14	1.416203
O3	C16	1.220317
N4	C10	1.440274
N4	C16	1.355736
N4	C5	1.429217
C5	C6	1.402560
C5	C7	1.400739
C6	C11	1.392640
C6	C8	1.510179
C7	C12	1.391585
C7	C9	1.506437
C8	C18	1.525877
C8	H22	1.087862
C8	H23	1.093612
C9	H25	1.092395
C9	C19	1.526853
C9	H24	1.089233
C10	H26	1.093961
C10	H27	1.095336
C11	H28	1.083000
C11	C15	1.384504
C12	C15	1.384127
C12	H29	1.083649
C13	C17	1.523859
C13	C14	1.513199
C13	H30	1.094086
C13	H31	1.094906
C14	H32	1.098693
C14	H33	1.098158
C15	H34	1.082281
C16	C20	1.517052
C17	H35	1.094353
C17	H36	1.093065
C17	C21	1.520991
C18	H37	1.090466
C18	H39	1.090797
C18	H38	1.089909
C19	H42	1.090581
C19	H41	1.090720
C19	H40	1.090586
C20	H43	1.086135
C20	H44	1.086592
C21	H45	1.091746
C21	H47	1.091659
C21	H46	1.090589

Solvation input


CPCM Dielectric	-0.03168233Eh
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	-1328.98726344	Eh
Nuclear Repulsion	1960.28392234	Eh
Electronic Energy	-3289.27118578	Eh
One Electron Energy	-5712.27521652	Eh
Two Electron Energy	2423.00403074	Eh
Potential Energy	-2653.24549625	Eh
Kinetic Energy	1324.25823281	Eh
Virial Ratio	2.00357108
Dispersion correction	-0.025748399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.37004	-27.44520	-0.07516
y	-15.77982	14.22722	-1.55260
z	-9.13741	7.90987	-1.22755
μ [Debye]			5.03448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98726344	Eh
Final Single Point Energy	-1329.01301184
CPCM Dielectric	-0.03168233	Eh
Nuclear Repulsion	1960.28392234	Eh
Dispersion correction	-0.025748399	Eh

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