butachlor_CONF64_water

Title:	butachlor_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368620
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_CONF64_water
Cl	-1.005720	1.101201	2.725055
O	2.064247	0.071759	-1.074496
O	0.464171	2.815478	0.122314
N	-0.179128	0.728731	-0.484537
C	-1.178696	-0.294648	-0.439465
C	-0.981799	-1.435155	0.344413
C	-2.338845	-0.131111	-1.212378
C	0.263537	-1.694012	1.147282
C	-2.573518	1.058299	-2.106548
C	0.858532	0.623426	-1.506067
C	-1.985790	-2.402113	0.364239
C	-3.313968	-1.120819	-1.161813
C	4.323377	0.324690	-0.318555
C	2.940660	0.941650	-0.370387
C	-3.143611	-2.248986	-0.375964
C	-0.304024	1.873288	0.233146
C	4.425006	-0.996785	0.438936
C	1.090850	-2.834760	0.560450
C	-2.231618	0.764233	-3.565174
C	-1.452594	1.965220	1.221505
C	4.062108	-0.890203	1.912878
H	-0.026514	-1.955660	2.167178
H	0.872207	-0.795478	1.227847
H	-2.011184	1.932020	-1.776151
H	-3.627203	1.335987	-2.041413
H	1.013607	1.609051	-1.954753
H	0.476189	-0.045958	-2.273814
H	-1.853066	-3.284385	0.979096
H	-4.220676	-0.997581	-1.742163
H	4.981248	1.060296	0.153685
H	4.694778	0.195288	-1.339068
H	2.568272	1.130459	0.642166
H	2.995886	1.908568	-0.882766
H	-3.916304	-3.006088	-0.338779
H	3.802244	-1.754590	-0.041641
H	5.451686	-1.359601	0.352029
H	0.522644	-3.764854	0.535042
H	1.982757	-3.011697	1.161908
H	1.410097	-2.615073	-0.457796
H	-2.822119	-0.069490	-3.947100
H	-1.178895	0.510909	-3.690638
H	-2.440338	1.633260	-4.189591
H	-1.607319	3.009629	1.477346
H	-2.386303	1.543964	0.860717
H	4.678428	-0.143001	2.416958
H	4.216581	-1.840949	2.424616
H	3.019212	-0.609038	2.064364

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	1.790779
O2	C10	1.394395
O2	C14	1.421471
O3	C16	1.220709
N4	C16	1.356716
N4	C5	1.431248
N4	C10	1.459915
C5	C7	1.403597
C5	C6	1.397852
C6	C8	1.504150
C6	C11	1.394058
C7	C12	1.390303
C7	C9	1.506422
C8	C18	1.526475
C8	H23	1.088271
C8	H22	1.092143
C9	H25	1.091607
C9	H24	1.090307
C9	C19	1.526748
C10	H26	1.093995
C10	H27	1.087978
C11	C15	1.382714
C11	H28	1.083544
C12	C15	1.385403
C12	H29	1.083565
C13	C14	1.515002
C13	H30	1.094039
C13	H31	1.093677
C13	C17	1.526570
C14	H33	1.095679
C14	H32	1.095256
C15	H34	1.082424
C16	C20	1.518064
C17	H35	1.092271
C17	H36	1.092364
C17	C21	1.521696
C18	H38	1.090209
C18	H39	1.089498
C18	H37	1.090219
C19	H41	1.090018
C19	H42	1.090261
C19	H40	1.090712
C20	H43	1.086363
C20	H44	1.086019
C21	H45	1.091906
C21	H47	1.090703
C21	H46	1.090713

Solvation input


CPCM Dielectric	-0.02854622Eh
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	-1328.98704950	Eh
Nuclear Repulsion	2005.46606174	Eh
Electronic Energy	-3334.45311124	Eh
One Electron Energy	-5802.57472784	Eh
Two Electron Energy	2468.12161660	Eh
Potential Energy	-2653.25346018	Eh
Kinetic Energy	1324.26641069	Eh
Virial Ratio	2.00356472
Dispersion correction	-0.029072839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91812	-18.19888	-1.28076
y	-10.82275	10.13791	-0.68484
z	-11.99056	11.06506	-0.92549
μ [Debye]			4.37743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9870495	Eh
Final Single Point Energy	-1329.01612234
CPCM Dielectric	-0.02854622	Eh
Nuclear Repulsion	2005.46606174	Eh
Dispersion correction	-0.029072839	Eh

Report data

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