butachlor_CONF201_gas

Title:	butachlor_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368897
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_CONF201_gas
Cl	-2.659437	2.280845	1.286501
O	1.993500	-0.020931	-1.182114
O	0.711290	2.430788	0.896133
N	-0.104920	0.640779	-0.233891
C	-1.071666	-0.406576	-0.330334
C	-0.844397	-1.615223	0.349224
C	-2.214352	-0.209542	-1.108255
C	0.417154	-1.819768	1.152891
C	-2.473103	1.045439	-1.899702
C	0.865729	0.779342	-1.309386
C	-1.807892	-2.609741	0.255531
C	-3.152878	-1.237263	-1.175189
C	4.180418	-0.462496	-0.345604
C	2.961472	0.432506	-0.258000
C	-2.957094	-2.422035	-0.497678
C	-0.103425	1.542060	0.794648
C	5.268033	-0.031998	0.631318
C	0.473951	-3.092096	1.983990
C	-2.375243	0.814528	-3.406790
C	-1.205231	1.401906	1.835067
C	6.494358	-0.931240	0.579668
H	0.573456	-0.965552	1.818197
H	1.264394	-1.801653	0.464702
H	-1.792372	1.842930	-1.605852
H	-3.473588	1.409654	-1.656427
H	1.128662	1.838306	-1.391486
H	0.377198	0.464378	-2.230813
H	-1.668929	-3.548001	0.774366
H	-4.052357	-1.093726	-1.761991
H	4.572002	-0.450572	-1.366833
H	3.887877	-1.496950	-0.137958
H	2.569952	0.417215	0.766444
H	3.236264	1.474152	-0.472004
H	-3.698881	-3.208112	-0.552911
H	5.563668	0.999679	0.418695
H	4.864758	-0.023949	1.648510
H	0.450127	-3.988626	1.364226
H	-0.349729	-3.153390	2.696308
H	1.402077	-3.120651	2.553827
H	-3.090932	0.065971	-3.747038
H	-1.383346	0.466896	-3.697150
H	-2.576969	1.736719	-3.951829
H	-1.500885	0.375498	2.036508
H	-0.864065	1.874089	2.752551
H	6.942434	-0.934210	-0.415049
H	6.239343	-1.963063	0.826570
H	7.259098	-0.603910	1.284043

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	1.785546
O2	C14	1.412997
O2	C10	1.388705
O3	C16	1.209916
N4	C16	1.367553
N4	C5	1.428584
N4	C10	1.455352
C5	C6	1.405090
C5	C7	1.396322
C6	C11	1.387864
C6	C8	1.509712
C7	C12	1.393385
C7	C9	1.506094
C8	H22	1.093959
C8	C18	1.520779
C8	H23	1.091672
C9	H24	1.088914
C9	C19	1.527812
C9	H25	1.092156
C10	H27	1.089446
C10	H26	1.094202
C11	C15	1.386803
C11	H28	1.081125
C12	C15	1.378781
C12	H29	1.083514
C13	C14	1.514771
C13	H30	1.093796
C13	C17	1.524012
C13	H31	1.094894
C14	H32	1.096817
C14	H33	1.098333
C15	H34	1.082227
C16	C20	1.521871
C17	H36	1.094246
C17	H35	1.094059
C17	C21	1.521571
C18	H37	1.090156
C18	H39	1.089471
C18	H38	1.090689
C19	H41	1.090420
C19	H42	1.090045
C19	H40	1.090100
C20	H43	1.086970
C20	H44	1.086797
C21	H46	1.091170
C21	H45	1.090983
C21	H47	1.090007

Total SCF energy

	Value	Units
Total Energy	-1328.97802336	Eh
Nuclear Repulsion	1951.73977642	Eh
Electronic Energy	-3280.71779978	Eh
One Electron Energy	-5694.42952614	Eh
Two Electron Energy	2413.71172635	Eh
Potential Energy	-2653.27800420	Eh
Kinetic Energy	1324.29998084	Eh
Virial Ratio	2.00353246
Dispersion correction	-0.026065345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.65858	-27.79997	-0.14139
y	-16.24296	15.22641	-1.01655
z	-5.17715	5.11593	-0.06123
μ [Debye]			2.61338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97802336	Eh
Final Single Point Energy	-1329.00408871
Nuclear Repulsion	1951.73977642	Eh
Dispersion correction	-0.026065345	Eh

Report data

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