butachlor_CONF1008_water

Title:	butachlor_CONF1008_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368694
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_CONF1008_water
Cl	-2.782598	1.643241	2.203224
O	2.066543	0.308713	-0.231292
O	0.354374	2.458950	1.349514
N	-0.112712	0.394156	0.559983
C	-1.006089	-0.510037	-0.093975
C	-1.656966	-1.483012	0.675084
C	-1.182724	-0.432918	-1.482300
C	-1.449570	-1.636368	2.158712
C	-0.515820	0.602251	-2.352916
C	1.226939	-0.059093	0.831597
C	-2.511675	-2.371779	0.029858
C	-2.039335	-1.350307	-2.085436
C	4.230850	0.244093	-1.245729
C	3.409724	-0.081434	-0.015994
C	-2.702673	-2.309346	-1.339762
C	-0.448621	1.666203	0.885429
C	5.697412	-0.121191	-1.056591
C	-0.686732	-2.912469	2.506604
C	-1.512679	1.527798	-3.045557
C	-1.897524	2.073216	0.706040
C	6.530059	0.139157	-2.302011
H	-2.426145	-1.661973	2.647041
H	-0.926425	-0.776361	2.574154
H	0.076851	0.086183	-3.112514
H	0.188040	1.203956	-1.783096
H	1.204629	-1.147432	0.944786
H	1.577172	0.366641	1.777374
H	-3.031765	-3.122259	0.613162
H	-2.186102	-1.310126	-3.158093
H	4.145532	1.311127	-1.471263
H	3.826265	-0.297309	-2.106105
H	3.463968	-1.157942	0.195028
H	3.817506	0.436862	0.862506
H	-3.367958	-3.010051	-1.827489
H	6.107155	0.446370	-0.216369
H	5.777844	-1.176289	-0.780452
H	-1.218500	-3.801756	2.166576
H	-0.557780	-2.998078	3.585864
H	0.303946	-2.922975	2.050831
H	-0.987173	2.262749	-3.655496
H	-2.120091	2.073007	-2.322859
H	-2.188698	0.980467	-3.702111
H	-1.954494	3.151511	0.584598
H	-2.404383	1.589715	-0.121789
H	6.493813	1.190656	-2.591351
H	6.169957	-0.447685	-3.148833
H	7.576084	-0.122296	-2.142564

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	1.791590
O2	C10	1.403549
O2	C14	1.415169
O3	C16	1.220092
N4	C16	1.355306
N4	C10	1.440095
N4	C5	1.429457
C5	C7	1.401640
C5	C6	1.400633
C6	C8	1.505883
C6	C11	1.391672
C7	C9	1.508081
C7	C12	1.392537
C8	H22	1.092163
C8	C18	1.526887
C8	H23	1.088983
C9	H25	1.087273
C9	H24	1.092966
C9	C19	1.526472
C10	H26	1.094437
C10	H27	1.094718
C11	C15	1.384282
C11	H28	1.083493
C12	H29	1.083397
C12	C15	1.384125
C13	H30	1.093941
C13	C17	1.523158
C13	H31	1.094099
C13	C14	1.514088
C14	H32	1.098336
C14	H33	1.098489
C15	H34	1.082344
C16	C20	1.515638
C17	C21	1.520577
C17	H36	1.093597
C17	H35	1.093612
C18	H37	1.090517
C18	H38	1.090303
C18	H39	1.090542
C19	H40	1.090108
C19	H41	1.090181
C19	H42	1.089787
C20	H44	1.084426
C20	H43	1.086607
C21	H45	1.091184
C21	H47	1.089931
C21	H46	1.091405

Solvation input


CPCM Dielectric	-0.03328317Eh
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	-1328.98849504	Eh
Nuclear Repulsion	1927.70324737	Eh
Electronic Energy	-3256.69174241	Eh
One Electron Energy	-5646.94144707	Eh
Two Electron Energy	2390.24970465	Eh
Potential Energy	-2653.26568735	Eh
Kinetic Energy	1324.27719230	Eh
Virial Ratio	2.00355764
Dispersion correction	-0.024768338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.85052	-28.95459	-0.10407
y	-11.56952	9.68420	-1.88532
z	-16.40851	15.40333	-1.00519
μ [Debye]			5.43712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98849504	Eh
Final Single Point Energy	-1329.01326338
CPCM Dielectric	-0.03328317	Eh
Nuclear Repulsion	1927.70324737	Eh
Dispersion correction	-0.024768338	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License