butachlor_CONF349_water

Title:	butachlor_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368651
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_CONF349_water
Cl	-2.912371	0.704764	2.250766
O	1.908895	1.387011	-0.487360
O	-0.424370	3.049754	1.608714
N	-0.082678	1.034732	0.629019
C	-0.589392	-0.106086	-0.067501
C	-0.642168	-1.334331	0.604900
C	-0.963269	0.007881	-1.413166
C	-0.225632	-1.511885	2.041445
C	-0.916217	1.299280	-2.191047
C	1.350536	1.107128	0.768767
C	-1.082588	-2.452620	-0.095607
C	-1.410384	-1.136214	-2.069587
C	3.608179	-0.415318	-0.536082
C	3.288397	1.071732	-0.595056
C	-1.467744	-2.357545	-1.421864
C	-0.868569	2.036868	1.092585
C	2.826827	-1.270999	-1.524639
C	1.021021	-2.382666	2.182841
C	0.016873	1.234027	-3.396978
C	-2.369357	1.847864	0.983228
C	3.234984	-2.734995	-1.463441
H	-1.048627	-1.983096	2.583472
H	-0.061620	-0.550540	2.526805
H	-0.619428	2.134980	-1.559473
H	-1.926923	1.530664	-2.537592
H	1.707383	0.150589	1.154787
H	1.607264	1.875984	1.500323
H	-1.134346	-3.407998	0.412966
H	-1.718534	-1.065470	-3.105725
H	3.469349	-0.806150	0.476476
H	4.679794	-0.508037	-0.738079
H	3.863218	1.603792	0.173573
H	3.598180	1.473137	-1.561748
H	-1.818686	-3.235090	-1.949312
H	1.754563	-1.194909	-1.325188
H	2.977166	-0.886403	-2.538326
H	0.858194	-3.382776	1.780001
H	1.296037	-2.490337	3.232458
H	1.876694	-1.952785	1.659544
H	1.040321	1.007525	-3.098646
H	0.025695	2.189840	-3.921308
H	-0.296361	0.472467	-4.111113
H	-2.856169	2.801071	1.169765
H	-2.699014	1.463063	0.022143
H	3.045624	-3.153727	-0.472585
H	4.297557	-2.864010	-1.677435
H	2.678143	-3.335442	-2.183721

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	1.791143
O2	C10	1.402838
O2	C14	1.419164
O3	C16	1.220508
N4	C16	1.355284
N4	C5	1.429463
N4	C10	1.441830
C5	C7	1.401280
C5	C6	1.401247
C6	C8	1.506217
C6	C11	1.391133
C7	C9	1.508318
C7	C12	1.392750
C8	H23	1.089339
C8	H22	1.092316
C8	C18	1.527218
C9	C19	1.526167
C9	H24	1.088744
C9	H25	1.093233
C10	H26	1.091475
C10	H27	1.091890
C11	C15	1.384320
C11	H28	1.083546
C12	C15	1.383649
C12	H29	1.083302
C13	H30	1.094211
C13	C14	1.522188
C13	H31	1.094421
C13	C17	1.523137
C14	H33	1.091597
C14	H32	1.097405
C15	H34	1.082334
C16	C20	1.516590
C17	H35	1.093307
C17	H36	1.094567
C17	C21	1.521059
C18	H38	1.090377
C18	H37	1.090419
C18	H39	1.091244
C19	H41	1.090219
C19	H40	1.089840
C19	H42	1.089990
C20	H43	1.086456
C20	H44	1.086476
C21	H46	1.091558
C21	H47	1.090602
C21	H45	1.092241

Solvation input


CPCM Dielectric	-0.03136569Eh
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	-1328.98542022	Eh
Nuclear Repulsion	2032.97981943	Eh
Electronic Energy	-3361.96523965	Eh
One Electron Energy	-5857.44567151	Eh
Two Electron Energy	2495.48043185	Eh
Potential Energy	-2653.25682984	Eh
Kinetic Energy	1324.27140962	Eh
Virial Ratio	2.00355970
Dispersion correction	-0.030260667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.86299	-26.30807	0.55493
y	-14.92885	13.23926	-1.68959
z	-16.74014	15.66763	-1.07250
μ [Debye]			5.27870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98542022	Eh
Final Single Point Energy	-1329.01568088
CPCM Dielectric	-0.03136569	Eh
Nuclear Repulsion	2032.97981943	Eh
Dispersion correction	-0.030260667	Eh

Report data

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