butachlor_CONF179_water

Title:	butachlor_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368671
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_CONF179_water
Cl	-1.491760	0.930068	2.946571
O	1.994298	0.203401	-0.812314
O	0.222023	2.800563	0.791055
N	-0.249274	0.861006	-0.284237
C	-1.124639	-0.251641	-0.489862
C	-0.911799	-1.446212	0.212861
C	-2.155454	-0.124368	-1.430812
C	0.213882	-1.617119	1.203088
C	-2.402098	1.136425	-2.216966
C	0.892563	0.973890	-1.183591
C	-1.765582	-2.515402	-0.050531
C	-2.987587	-1.216633	-1.653401
C	3.969018	-0.165615	0.485897
C	2.788364	0.745829	0.232041
C	-2.794037	-2.404412	-0.971060
C	-0.520103	1.848795	0.603730
C	4.923931	-0.312056	-0.692227
C	-0.132466	-2.470641	2.416637
C	-1.992017	0.998959	-3.681536
C	-1.816047	1.752850	1.387661
C	6.139584	-1.157017	-0.342722
H	0.557183	-0.644343	1.549388
H	1.067979	-2.065064	0.686826
H	-1.883342	1.988283	-1.778001
H	-3.467682	1.371962	-2.169630
H	1.153258	2.030127	-1.286737
H	0.577502	0.602859	-2.157563
H	-1.627030	-3.453577	0.470436
H	-3.799055	-1.126978	-2.365901
H	3.607988	-1.150413	0.800770
H	4.511450	0.245715	1.342200
H	2.205183	0.847609	1.153654
H	3.136224	1.749132	-0.047653
H	-3.448827	-3.246873	-1.152630
H	4.406061	-0.758743	-1.544173
H	5.249320	0.680925	-1.016973
H	-1.017551	-2.094238	2.929712
H	0.694596	-2.456636	3.126780
H	-0.312559	-3.513927	2.158858
H	-2.194288	1.923451	-4.223058
H	-2.543440	0.198158	-4.175525
H	-0.928471	0.781638	-3.783100
H	-2.157296	2.759294	1.615702
H	-2.611114	1.210568	0.885640
H	6.698889	-0.721959	0.487708
H	6.822464	-1.244946	-1.188400
H	5.849562	-2.167337	-0.048312

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	1.792298
O2	C10	1.394747
O2	C14	1.419664
O3	C16	1.221353
N4	C10	1.457866
N4	C16	1.355567
N4	C5	1.430569
C5	C6	1.402184
C5	C7	1.401487
C6	C11	1.393373
C6	C8	1.508945
C7	C12	1.391055
C7	C9	1.506144
C8	H23	1.093921
C8	H22	1.088151
C8	C18	1.523535
C9	H24	1.089706
C9	H25	1.092331
C9	C19	1.527098
C10	H26	1.092812
C10	H27	1.088829
C11	H28	1.082024
C11	C15	1.384707
C12	C15	1.383427
C12	H29	1.083593
C13	C17	1.523575
C13	C14	1.512983
C13	H31	1.093929
C13	H30	1.095132
C14	H33	1.098113
C14	H32	1.095367
C15	H34	1.082339
C16	C20	1.517638
C17	H36	1.094235
C17	C21	1.521159
C17	H35	1.092488
C18	H38	1.090198
C18	H37	1.090092
C18	H39	1.089646
C19	H41	1.090585
C19	H40	1.090342
C19	H42	1.090263
C20	H43	1.086914
C20	H44	1.085461
C21	H45	1.091655
C21	H46	1.090517
C21	H47	1.091575

Solvation input


CPCM Dielectric	-0.02998325Eh
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	-1328.98825466	Eh
Nuclear Repulsion	1964.79726662	Eh
Electronic Energy	-3293.78552128	Eh
One Electron Energy	-5721.06364783	Eh
Two Electron Energy	2427.27812655	Eh
Potential Energy	-2653.24118811	Eh
Kinetic Energy	1324.25293345	Eh
Virial Ratio	2.00357584
Dispersion correction	-0.026773859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.03639	-22.12824	-1.09185
y	-9.68527	8.98569	-0.69959
z	-14.28581	13.06095	-1.22486
μ [Debye]			4.53398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98825466	Eh
Final Single Point Energy	-1329.01502852
CPCM Dielectric	-0.02998325	Eh
Nuclear Repulsion	1964.79726662	Eh
Dispersion correction	-0.026773859	Eh

Report data

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