butachlor_CONF517_water

Title:	butachlor_CONF517_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368629
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_CONF517_water
Cl	-3.164802	1.866551	0.666133
O	2.263553	0.403760	0.957188
O	-0.281031	2.452682	2.391652
N	0.019249	0.919763	0.747722
C	-0.433770	-0.228368	0.026219
C	-0.361992	-1.495930	0.621071
C	-0.856457	-0.062344	-1.298630
C	0.098238	-1.728444	2.039129
C	-0.919283	1.277426	-1.984669
C	1.363594	1.353780	0.449817
C	-0.723393	-2.600188	-0.146070
C	-1.211250	-1.195225	-2.025116
C	3.581212	-0.028006	-1.094765
C	3.549305	0.430936	0.356210
C	-1.142410	-2.455539	-1.457604
C	-0.708528	1.533354	1.711173
C	2.944821	-1.389610	-1.343005
C	-0.929377	-2.460679	2.896757
C	0.067701	1.389078	-3.144223
C	-2.138814	1.064602	1.897597
C	3.016948	-1.800768	-2.805418
H	0.362854	-0.793527	2.528797
H	1.018253	-2.318275	2.008560
H	-0.747978	2.089222	-1.278884
H	-1.932390	1.422706	-2.366856
H	1.533382	2.339322	0.888198
H	1.461298	1.452428	-0.633492
H	-0.663215	-3.590824	0.287861
H	-1.547164	-1.083766	-3.049190
H	4.635603	-0.055970	-1.387040
H	3.118175	0.716213	-1.750098
H	4.161647	-0.237970	0.964042
H	3.990154	1.432385	0.437787
H	-1.415783	-3.327324	-2.037871
H	3.436832	-2.142780	-0.719947
H	1.897415	-1.375346	-1.033623
H	-1.864267	-1.903427	2.967612
H	-0.547445	-2.593752	3.909322
H	-1.161156	-3.450649	2.504068
H	1.097930	1.245761	-2.813630
H	0.002871	2.374839	-3.605838
H	-0.135867	0.649358	-3.918935
H	-2.278554	-0.006644	1.793277
H	-2.489661	1.378125	2.876833
H	2.493862	-1.082021	-3.440251
H	2.556678	-2.776023	-2.968921
H	4.048818	-1.859724	-3.156762

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	1.792283
O2	C14	1.419532
O2	C10	1.403528
O3	C16	1.221053
N4	C10	1.443739
N4	C5	1.429684
N4	C16	1.354397
C5	C7	1.400519
C5	C6	1.402039
C6	C11	1.392301
C6	C8	1.508895
C7	C9	1.506513
C7	C12	1.391790
C8	H23	1.093281
C8	H22	1.088056
C8	C18	1.525676
C9	H25	1.092501
C9	H24	1.089261
C9	C19	1.526817
C10	H26	1.091924
C10	H27	1.092170
C11	H28	1.083179
C11	C15	1.384420
C12	C15	1.383908
C12	H29	1.083508
C13	H30	1.094508
C13	C14	1.522161
C13	H31	1.094407
C13	C17	1.523346
C14	H33	1.097225
C14	H32	1.091722
C15	H34	1.082336
C16	C20	1.516641
C17	H36	1.092236
C17	C21	1.520824
C17	H35	1.094322
C18	H38	1.090352
C18	H37	1.090674
C18	H39	1.089939
C19	H41	1.090420
C19	H40	1.091423
C19	H42	1.090323
C20	H44	1.086413
C20	H43	1.085347
C21	H47	1.091638
C21	H45	1.092350
C21	H46	1.090736

Solvation input


CPCM Dielectric	-0.03209683Eh
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	-1328.98482530	Eh
Nuclear Repulsion	2026.84009576	Eh
Electronic Energy	-3355.82492106	Eh
One Electron Energy	-5845.02589383	Eh
Two Electron Energy	2489.20097277	Eh
Potential Energy	-2653.24835069	Eh
Kinetic Energy	1324.26352539	Eh
Virial Ratio	2.00356523
Dispersion correction	-0.029956370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75737	-23.14066	0.61671
y	-15.88433	14.29625	-1.58808
z	-13.83835	12.42293	-1.41542
μ [Debye]			5.62981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9848253	Eh
Final Single Point Energy	-1329.01478167
CPCM Dielectric	-0.03209683	Eh
Nuclear Repulsion	2026.84009576	Eh
Dispersion correction	-0.029956370	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License