butachlor_CONF149_water

Title:	butachlor_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368672
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_CONF149_water
Cl	-1.013255	0.871555	2.857413
O	2.003147	0.390242	-1.138972
O	0.242915	2.881238	0.478541
N	-0.251366	0.875427	-0.457477
C	-1.135582	-0.246641	-0.547596
C	-0.812865	-1.445838	0.102814
C	-2.302593	-0.115703	-1.312623
C	0.465172	-1.619036	0.882951
C	-2.664884	1.141810	-2.058045
C	0.791503	0.999047	-1.469031
C	-1.703773	-2.510247	-0.016208
C	-3.164648	-1.204299	-1.397988
C	4.168513	0.429459	-0.115394
C	2.811852	1.093360	-0.207036
C	-2.870433	-2.392385	-0.752839
C	-0.457078	1.881824	0.428361
C	4.143950	-0.984676	0.451819
C	0.357584	-2.521720	2.103383
C	-2.334357	1.048475	-3.546040
C	-1.609179	1.735656	1.404972
C	5.541509	-1.557068	0.631292
H	0.839403	-0.647973	1.201430
H	1.227410	-2.024453	0.211694
H	-2.173261	2.017971	-1.635042
H	-3.737595	1.312387	-1.945707
H	0.928059	2.058413	-1.703185
H	0.433167	0.493218	-2.363457
H	-1.487267	-3.448896	0.476658
H	-4.078668	-1.110878	-1.972400
H	4.788151	1.062652	0.526588
H	4.648351	0.432523	-1.099243
H	2.344882	1.103629	0.785011
H	2.927473	2.135706	-0.527343
H	-3.551919	-3.230480	-0.821880
H	3.624591	-0.977171	1.415515
H	3.565835	-1.643229	-0.201207
H	0.168238	-3.562433	1.841125
H	-0.435949	-2.194647	2.775799
H	1.294896	-2.499043	2.660280
H	-2.636951	1.959229	-4.063647
H	-2.854377	0.211831	-4.014307
H	-1.266110	0.911847	-3.714065
H	-1.928128	2.725756	1.719842
H	-2.464965	1.189259	1.020768
H	5.509810	-2.573235	1.026118
H	6.131694	-0.953187	1.323231
H	6.081035	-1.590682	-0.317120

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	1.792033
O2	C10	1.395587
O2	C14	1.420170
O3	C16	1.221203
N4	C16	1.356415
N4	C5	1.431431
N4	C10	1.458115
C5	C6	1.401875
C5	C7	1.401544
C6	C11	1.393144
C6	C8	1.507312
C7	C12	1.391211
C7	C9	1.506070
C8	H22	1.088320
C8	C18	1.521798
C8	H23	1.093598
C9	H24	1.090084
C9	H25	1.091982
C9	C19	1.527118
C10	H26	1.093495
C10	H27	1.088240
C11	C15	1.384779
C11	H28	1.082060
C12	C15	1.383592
C12	H29	1.083563
C13	C14	1.513173
C13	H30	1.094087
C13	H31	1.094629
C13	C17	1.523848
C14	H33	1.096563
C14	H32	1.096505
C15	H34	1.082402
C16	C20	1.517389
C17	C21	1.520860
C17	H36	1.092864
C17	H35	1.094760
C18	H37	1.089823
C18	H39	1.090506
C18	H38	1.090328
C19	H40	1.090391
C19	H42	1.089978
C19	H41	1.090719
C20	H43	1.086816
C20	H44	1.085602
C21	H47	1.091652
C21	H46	1.091682
C21	H45	1.090636

Solvation input


CPCM Dielectric	-0.02922816Eh
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	-1328.98775075	Eh
Nuclear Repulsion	1984.73678543	Eh
Electronic Energy	-3313.72453618	Eh
One Electron Energy	-5760.97493207	Eh
Two Electron Energy	2447.25039589	Eh
Potential Energy	-2653.24628128	Eh
Kinetic Energy	1324.25853054	Eh
Virial Ratio	2.00357122
Dispersion correction	-0.027799085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79673	-19.05428	-1.25755
y	-10.24868	9.50636	-0.74232
z	-11.65916	10.65120	-1.00796
μ [Debye]			4.51013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98775075	Eh
Final Single Point Energy	-1329.01554983
CPCM Dielectric	-0.02922816	Eh
Nuclear Repulsion	1984.73678543	Eh
Dispersion correction	-0.027799085	Eh

Report data

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