butachlor_CONF73_water

Title:	butachlor_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368612
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_CONF73_water
Cl	-1.159551	2.904590	0.827479
O	2.045892	-0.906989	-0.306031
O	0.850235	0.983135	2.381243
N	0.002959	-0.461281	0.854055
C	-1.118361	-0.944221	0.107840
C	-1.916434	-1.940371	0.688754
C	-1.387152	-0.444919	-1.170495
C	-1.666178	-2.487824	2.069811
C	-0.536950	0.583694	-1.867411
C	1.235196	-1.236628	0.780999
C	-3.010958	-2.412632	-0.026524
C	-2.502125	-0.939350	-1.845865
C	3.702037	0.448535	-1.368581
C	2.796686	0.289722	-0.165925
C	-3.309534	-1.910965	-1.283450
C	-0.079955	0.605279	1.685726
C	4.558533	1.703820	-1.259992
C	-2.551062	-1.832614	3.127039
C	0.186198	0.002919	-3.080316
C	-1.389815	1.370794	1.726481
C	5.435567	1.918131	-2.483106
H	-0.621174	-2.380944	2.360568
H	-1.869674	-3.560472	2.056405
H	0.185978	1.027241	-1.186205
H	-1.180024	1.402777	-2.196979
H	0.960575	-2.282283	0.650209
H	1.771768	-1.136203	1.727352
H	-3.637539	-3.179861	0.412601
H	-2.734792	-0.551306	-2.830458
H	3.095262	0.498849	-2.278124
H	4.348224	-0.429233	-1.464005
H	3.391364	0.251050	0.755773
H	2.136689	1.161836	-0.093278
H	-4.170666	-2.280698	-1.824893
H	3.912280	2.575070	-1.118877
H	5.184969	1.641115	-0.365692
H	-3.608045	-1.944399	2.882658
H	-2.344365	-0.766596	3.227247
H	-2.384154	-2.291806	4.101774
H	0.804455	0.763823	-3.557978
H	-0.518604	-0.364607	-3.826978
H	0.834078	-0.826533	-2.799193
H	-2.241902	0.859389	1.292117
H	-1.614113	1.626921	2.759475
H	4.833874	2.030605	-3.386689
H	6.110959	1.075247	-2.640211
H	6.047566	2.815030	-2.382013

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	1.792695
O2	C14	1.419661
O2	C10	1.395537
O3	C16	1.221381
N4	C16	1.355028
N4	C10	1.457706
N4	C5	1.430883
C5	C7	1.398460
C5	C6	1.402390
C6	C11	1.390193
C6	C8	1.506536
C7	C12	1.394185
C7	C9	1.505517
C8	H23	1.091863
C8	H22	1.089952
C8	C18	1.526450
C9	H25	1.092271
C9	H24	1.087842
C9	C19	1.526886
C10	H27	1.092510
C10	H26	1.088998
C11	C15	1.385886
C11	H28	1.083547
C12	H29	1.083575
C12	C15	1.382843
C13	H30	1.094521
C13	C14	1.513692
C13	H31	1.094139
C13	C17	1.523521
C14	H32	1.097572
C14	H33	1.096110
C15	H34	1.082318
C16	C20	1.517698
C17	H35	1.093907
C17	H36	1.093676
C17	C21	1.520239
C18	H39	1.090332
C18	H37	1.090610
C18	H38	1.090486
C19	H42	1.089389
C19	H40	1.090586
C19	H41	1.090562
C20	H44	1.087652
C20	H43	1.084555
C21	H47	1.090500
C21	H46	1.091462
C21	H45	1.091397

Solvation input


CPCM Dielectric	-0.03066954Eh
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	-1328.98982710	Eh
Nuclear Repulsion	1967.13551225	Eh
Electronic Energy	-3296.12533935	Eh
One Electron Energy	-5725.61914847	Eh
Two Electron Energy	2429.49380912	Eh
Potential Energy	-2653.24632171	Eh
Kinetic Energy	1324.25649460	Eh
Virial Ratio	2.00357433
Dispersion correction	-0.027326046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.00665	-18.30207	-1.29542
y	-8.39335	7.02688	-1.36647
z	-11.10764	10.80314	-0.30451
μ [Debye]			4.84816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9898271	Eh
Final Single Point Energy	-1329.01715315
CPCM Dielectric	-0.03066954	Eh
Nuclear Repulsion	1967.13551225	Eh
Dispersion correction	-0.027326046	Eh

Report data

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