butachlor_CONF1136_gas

Title:	butachlor_CONF1136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/264659
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
butachlor_CONF1136_gas
Cl	-2.947835	2.686228	2.404637
O	1.953325	-0.317885	0.305650
O	-0.161895	2.595121	1.654207
N	-0.154608	0.730585	0.359506
C	-0.858081	-0.386775	-0.170133
C	-1.000578	-1.546518	0.603714
C	-1.370251	-0.314979	-1.472736
C	-0.488011	-1.657397	2.017742
C	-1.230567	0.910786	-2.338708
C	1.255490	0.851411	0.023222
C	-1.677344	-2.627878	0.048452
C	-2.032682	-1.422193	-1.989199
C	3.454801	-0.666965	-1.603698
C	2.254877	-1.145276	-0.802728
C	-2.187349	-2.572097	-1.235846
C	-0.746028	1.653046	1.182633
C	4.747372	-0.589422	-0.801583
C	0.490697	-2.808849	2.230248
C	-0.250035	0.713513	-3.494236
C	-2.228734	1.393072	1.441118
C	5.933480	-0.155084	-1.650599
H	-1.345337	-1.794322	2.684926
H	-0.004728	-0.732816	2.327413
H	-0.927378	1.773755	-1.745501
H	-2.211980	1.160047	-2.750401
H	1.660270	1.667014	0.619313
H	1.349706	1.123854	-1.035367
H	-1.811679	-3.527544	0.636640
H	-2.443758	-1.375279	-2.990866
H	3.242565	0.308423	-2.056958
H	3.583112	-1.358672	-2.443207
H	1.384264	-1.259890	-1.459648
H	2.462486	-2.134736	-0.387920
H	-2.715395	-3.422818	-1.646377
H	4.618777	0.099564	0.035734
H	4.954154	-1.568145	-0.357462
H	0.055041	-3.775199	1.975142
H	0.797704	-2.854131	3.275198
H	1.386712	-2.672087	1.628055
H	0.754923	0.486257	-3.136927
H	-0.187725	1.612517	-4.107239
H	-0.555733	-0.108608	-4.141629
H	-2.777173	1.311764	0.502510
H	-2.367069	0.453021	1.975044
H	6.107213	-0.848394	-2.475655
H	6.850055	-0.108096	-1.062620
H	5.770808	0.833633	-2.083488

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	1.765709
O2	C14	1.415631
O2	C10	1.390681
O3	C16	1.204616
N4	C10	1.454669
N4	C5	1.422633
N4	C16	1.370493
C5	C7	1.401516
C5	C6	1.401481
C6	C8	1.508143
C6	C11	1.391283
C7	C9	1.507289
C7	C12	1.389774
C8	C18	1.526064
C8	H22	1.094939
C8	H23	1.088259
C9	C19	1.528268
C9	H25	1.093066
C9	H24	1.090199
C10	H27	1.097138
C10	H26	1.088292
C11	C15	1.382982
C11	H28	1.083240
C12	C15	1.383381
C12	H29	1.083753
C13	C17	1.523201
C13	C14	1.519918
C13	H30	1.096299
C13	H31	1.095307
C14	H32	1.096653
C14	H33	1.092794
C15	H34	1.082171
C16	C20	1.527357
C17	C21	1.521949
C17	H36	1.094487
C17	H35	1.091942
C18	H37	1.090279
C18	H38	1.090057
C18	H39	1.088202
C19	H40	1.090530
C19	H42	1.090161
C19	H41	1.089891
C20	H43	1.090129
C20	H44	1.089913
C21	H45	1.091595
C21	H47	1.091520
C21	H46	1.089971

Total SCF energy

	Value	Units
Total Energy	-1328.97192899	Eh
Nuclear Repulsion	1956.16211648	Eh
Electronic Energy	-3285.13404547	Eh
One Electron Energy	-5702.99984546	Eh
Two Electron Energy	2417.86579999	Eh
Potential Energy	-2653.28073913	Eh
Kinetic Energy	1324.30881014	Eh
Virial Ratio	2.00352117
Dispersion correction	-0.027033116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.00117	-29.90064	0.10053
y	-19.28134	17.60837	-1.67297
z	-20.81247	19.23738	-1.57509
μ [Debye]			5.84605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97192899	Eh
Nuclear Repulsion	1956.16211648	Eh
Dispersion correction	-0.027033116	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License