butachlor_CONF1470_water

Title:	butachlor_CONF1470_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368676
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_CONF1470_water
Cl	-2.076592	2.973298	2.378167
O	1.899975	-0.530110	0.252837
O	0.428414	2.197823	1.176123
N	-0.223942	0.367572	0.020564
C	-1.240390	-0.587843	-0.292342
C	-1.464736	-1.678156	0.556974
C	-1.987770	-0.406434	-1.463744
C	-0.691774	-1.921620	1.826469
C	-1.772859	0.750498	-2.403334
C	1.067798	0.218862	-0.596057
C	-2.457031	-2.590794	0.206029
C	-2.966207	-1.344016	-1.776182
C	4.185168	0.189053	-0.307531
C	3.132892	-0.905964	-0.337845
C	-3.200849	-2.430301	-0.949875
C	-0.440193	1.403046	0.871775
C	5.493163	-0.286464	-0.927798
C	0.212363	-3.148058	1.732608
C	-1.118418	0.321568	-3.714411
C	-1.859096	1.503652	1.405921
C	6.600056	0.750793	-0.830768
H	-1.404239	-2.070111	2.641280
H	-0.095574	-1.053348	2.101740
H	-1.172924	1.531655	-1.936498
H	-2.742921	1.201690	-2.623982
H	1.484704	1.206613	-0.809317
H	0.930903	-0.299164	-1.550349
H	-2.648990	-3.435568	0.856672
H	-3.556973	-1.211646	-2.674801
H	4.358610	0.493195	0.729112
H	3.833768	1.076125	-0.843202
H	2.969946	-1.246288	-1.369000
H	3.488309	-1.769020	0.229303
H	-3.971379	-3.147021	-1.202527
H	5.814855	-1.209065	-0.435287
H	5.324247	-0.545135	-1.977003
H	-0.363531	-4.056128	1.552321
H	0.763910	-3.287859	2.662849
H	0.938046	-3.051006	0.925322
H	-0.990800	1.178054	-4.376977
H	-1.726983	-0.415205	-4.239910
H	-0.135123	-0.118941	-3.546439
H	-2.583762	1.526424	0.593097
H	-2.093005	0.647704	2.038268
H	6.317837	1.681427	-1.326232
H	7.520164	0.396675	-1.296797
H	6.828547	0.988713	0.209519

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	1.775507
O2	C14	1.417835
O2	C10	1.405026
O3	C16	1.216049
N4	C10	1.439072
N4	C16	1.357767
N4	C5	1.429648
C5	C6	1.400161
C5	C7	1.401310
C6	C11	1.393097
C6	C8	1.506108
C7	C9	1.505825
C7	C12	1.390689
C8	H22	1.092508
C8	H23	1.088634
C8	C18	1.526573
C9	H24	1.089984
C9	H25	1.092374
C9	C19	1.526826
C10	H26	1.093134
C10	H27	1.094424
C11	H28	1.083433
C11	C15	1.383885
C12	C15	1.384867
C12	H29	1.083532
C13	C17	1.523712
C13	H30	1.094172
C13	H31	1.094222
C13	C14	1.518969
C14	H33	1.092174
C14	H32	1.098022
C15	H34	1.082237
C16	C20	1.519447
C17	C21	1.520042
C17	H36	1.093743
C17	H35	1.094187
C18	H38	1.090457
C18	H39	1.089837
C18	H37	1.090297
C19	H41	1.090566
C19	H40	1.090343
C19	H42	1.090473
C20	H43	1.089193
C20	H44	1.089598
C21	H45	1.091426
C21	H46	1.090496
C21	H47	1.091335

Solvation input


CPCM Dielectric	-0.03737767Eh
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	-1328.98899035	Eh
Nuclear Repulsion	1911.63052486	Eh
Electronic Energy	-3240.61951521	Eh
One Electron Energy	-5614.57730511	Eh
Two Electron Energy	2373.95778990	Eh
Potential Energy	-2653.25757740	Eh
Kinetic Energy	1324.26858705	Eh
Virial Ratio	2.00356454
Dispersion correction	-0.024424434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.80998	-28.46355	-0.65357
y	-18.03051	15.85028	-2.18023
z	-18.43278	16.34177	-2.09101
μ [Debye]			7.85611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98899035	Eh
Final Single Point Energy	-1329.01341478
CPCM Dielectric	-0.03737767	Eh
Nuclear Repulsion	1911.63052486	Eh
Dispersion correction	-0.024424434	Eh

Report data

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