butachlor_CONF346_water

Title:	butachlor_CONF346_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368652
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_CONF346_water
Cl	-2.920224	0.694355	2.236426
O	1.913085	1.387830	-0.482717
O	-0.447261	3.061072	1.618074
N	-0.080941	1.051539	0.634436
C	-0.573348	-0.094287	-0.064159
C	-0.614391	-1.323505	0.607341
C	-0.939987	0.015757	-1.412230
C	-0.214415	-1.494083	2.049546
C	-0.907979	1.309132	-2.187711
C	1.352128	1.135594	0.778193
C	-1.029775	-2.448159	-0.098431
C	-1.364313	-1.134362	-2.073168
C	3.565347	-0.458139	-0.543670
C	3.283650	1.036769	-0.596805
C	-1.404895	-2.357680	-1.427874
C	-0.878236	2.045430	1.095869
C	2.768032	-1.290731	-1.539200
C	1.030990	-2.362323	2.212775
C	0.022748	1.257613	-3.396047
C	-2.376571	1.843563	0.974761
C	3.117442	-2.769194	-1.462724
H	-1.044144	-1.962600	2.583698
H	-0.057587	-0.530001	2.531757
H	-0.618592	2.146433	-1.554799
H	-1.922019	1.530659	-2.531126
H	1.714261	0.191876	1.190534
H	1.600172	1.925062	1.490185
H	-1.070419	-3.405003	0.408324
H	-1.666067	-1.067544	-3.111417
H	3.411755	-0.848696	0.466692
H	4.635400	-0.577073	-0.740300
H	3.875538	1.551147	0.170751
H	3.599910	1.433369	-1.563425
H	-1.735744	-3.240423	-1.959626
H	1.696962	-1.173021	-1.357337
H	2.948311	-0.918430	-2.552598
H	1.891262	-1.936716	1.694050
H	0.873754	-3.367060	1.819386
H	1.294831	-2.458577	3.266377
H	1.049989	1.045084	-3.100668
H	0.016966	2.214176	-3.919068
H	-0.281777	0.492994	-4.110629
H	-2.872982	2.792357	1.158463
H	-2.695398	1.457033	0.010767
H	2.890131	-3.174927	-0.474447
H	4.178303	-2.941573	-1.653388
H	2.552310	-3.350648	-2.192114

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	1.791099
O2	C10	1.402922
O2	C14	1.419404
O3	C16	1.220642
N4	C16	1.355145
N4	C5	1.429481
N4	C10	1.442712
C5	C7	1.401367
C5	C6	1.401276
C6	C8	1.506331
C6	C11	1.391224
C7	C9	1.508381
C7	C12	1.392719
C8	H23	1.089301
C8	H22	1.092372
C8	C18	1.526931
C9	H24	1.088759
C9	H25	1.093291
C9	C19	1.526101
C10	H26	1.091682
C10	H27	1.091658
C11	C15	1.384312
C11	H28	1.083514
C12	C15	1.383676
C12	H29	1.083273
C13	H30	1.094055
C13	C14	1.522145
C13	H31	1.094451
C13	C17	1.523155
C14	H33	1.091635
C14	H32	1.097296
C15	H34	1.082338
C16	C20	1.516715
C17	H35	1.092758
C17	H36	1.094570
C17	C21	1.521114
C18	H39	1.090392
C18	H38	1.090401
C18	H37	1.091002
C19	H41	1.090228
C19	H40	1.089790
C19	H42	1.089956
C20	H43	1.086453
C20	H44	1.086435
C21	H46	1.091555
C21	H47	1.090629
C21	H45	1.092237

Solvation input


CPCM Dielectric	-0.03127763Eh
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	-1328.98514503	Eh
Nuclear Repulsion	2036.51984093	Eh
Electronic Energy	-3365.50498596	Eh
One Electron Energy	-5864.51715464	Eh
Two Electron Energy	2499.01216868	Eh
Potential Energy	-2653.25618187	Eh
Kinetic Energy	1324.27103684	Eh
Virial Ratio	2.00355978
Dispersion correction	-0.030537884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.60679	-26.03627	0.57051
y	-14.97780	13.28692	-1.69088
z	-16.67085	15.59261	-1.07825
μ [Debye]			5.29962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98514503	Eh
Final Single Point Energy	-1329.01568291
CPCM Dielectric	-0.03127763	Eh
Nuclear Repulsion	2036.51984093	Eh
Dispersion correction	-0.030537884	Eh

Report data

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