butachlor_CONF8_water

Title:	butachlor_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368611
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_CONF8_water
Cl	-2.687168	2.338197	1.232948
O	1.947866	-0.106857	-1.077619
O	0.674911	2.495356	0.860319
N	-0.135795	0.651516	-0.178908
C	-1.115293	-0.388950	-0.246122
C	-0.950811	-1.554828	0.512143
C	-2.219633	-0.216257	-1.092047
C	0.226828	-1.801269	1.418187
C	-2.413870	0.996649	-1.964612
C	0.839320	0.724032	-1.256854
C	-1.932499	-2.538661	0.428005
C	-3.173729	-1.227516	-1.146178
C	4.160508	-0.496411	-0.251126
C	2.922042	0.369656	-0.161281
C	-3.037296	-2.378425	-0.389455
C	-0.139308	1.586759	0.801839
C	5.242320	-0.009613	0.705282
C	1.131978	-2.918969	0.905451
C	-2.288794	0.667439	-3.450535
C	-1.230570	1.498619	1.851579
C	6.498152	-0.864480	0.653556
H	-0.147758	-2.073792	2.407664
H	0.814928	-0.895558	1.558635
H	-1.709419	1.786507	-1.706241
H	-3.408644	1.406003	-1.776004
H	1.136732	1.766530	-1.393996
H	0.353405	0.383808	-2.169556
H	-1.828250	-3.438958	1.021568
H	-4.039683	-1.102821	-1.785223
H	4.544084	-0.486111	-1.275760
H	3.903565	-1.534140	-0.016234
H	2.536510	0.349732	0.864817
H	3.176870	1.411190	-0.394573
H	-3.795465	-3.149364	-0.433513
H	5.496622	1.027240	0.467377
H	4.848344	-0.000404	1.725657
H	0.601856	-3.870689	0.856517
H	1.987244	-3.052580	1.568425
H	1.511365	-2.698783	-0.091571
H	-3.041395	-0.055865	-3.765679
H	-1.309916	0.250144	-3.690141
H	-2.423157	1.566011	-4.053540
H	-1.517868	0.486766	2.120293
H	-0.901087	2.025239	2.742529
H	6.931488	-0.872974	-0.347987
H	6.285452	-1.898743	0.928976
H	7.260574	-0.491906	1.338432

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	1.791444
O2	C14	1.419774
O2	C10	1.396917
O3	C16	1.221442
N4	C16	1.355196
N4	C5	1.430561
N4	C10	1.455361
C5	C6	1.400461
C5	C7	1.401777
C6	C8	1.506148
C6	C11	1.392379
C7	C12	1.391357
C7	C9	1.506731
C8	H23	1.088990
C8	C18	1.526908
C8	H22	1.092542
C9	H24	1.089441
C9	C19	1.527086
C9	H25	1.092117
C10	H26	1.092732
C10	H27	1.088527
C11	C15	1.383652
C11	H28	1.083383
C12	C15	1.384137
C12	H29	1.083422
C13	H30	1.094126
C13	H31	1.094566
C13	C14	1.513916
C13	C17	1.523813
C14	H32	1.096316
C14	H33	1.097340
C15	H34	1.082178
C16	C20	1.516765
C17	H36	1.093831
C17	H35	1.093770
C17	C21	1.520062
C18	H37	1.090502
C18	H38	1.090351
C18	H39	1.089252
C19	H41	1.090756
C19	H42	1.090459
C19	H40	1.090364
C20	H44	1.086131
C20	H43	1.085631
C21	H45	1.091302
C21	H47	1.090483
C21	H46	1.091237

Solvation input


CPCM Dielectric	-0.02982994Eh
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	-1328.98958551	Eh
Nuclear Repulsion	1959.58830434	Eh
Electronic Energy	-3288.57788986	Eh
One Electron Energy	-5710.50894193	Eh
Two Electron Energy	2421.93105207	Eh
Potential Energy	-2653.25335087	Eh
Kinetic Energy	1324.26376536	Eh
Virial Ratio	2.00356864
Dispersion correction	-0.026847655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.03774	-29.38244	-0.34470
y	-16.50371	15.03668	-1.46703
z	-6.64333	6.76056	0.11723
μ [Debye]			3.84202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98958551	Eh
Final Single Point Energy	-1329.01643317
CPCM Dielectric	-0.02982994	Eh
Nuclear Repulsion	1959.58830434	Eh
Dispersion correction	-0.026847655	Eh

Report data

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