butachlor_CONF87_gas

Title:	butachlor_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368790
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_CONF87_gas
Cl	-2.167723	1.700956	2.284831
O	2.156919	-0.578365	-0.404768
O	1.193025	1.694205	1.465022
N	0.077781	-0.044209	0.546338
C	-1.096528	-0.568157	-0.070384
C	-1.964411	-1.357859	0.692813
C	-1.351802	-0.304460	-1.421855
C	-1.692546	-1.718401	2.128539
C	-0.419621	0.486645	-2.301571
C	1.261969	-0.872958	0.621242
C	-3.112521	-1.855344	0.086867
C	-2.515689	-0.817378	-1.985119
C	4.303153	0.074136	-1.216987
C	3.486723	-0.319915	-0.002197
C	-3.393455	-1.583191	-1.239469
C	0.172045	1.238967	0.999438
C	3.831446	1.334169	-1.939112
C	-1.279260	-3.180344	2.290065
C	0.348872	-0.407239	-3.272780
C	-1.080920	2.095584	0.923592
C	3.873418	2.592759	-1.082578
H	-2.596175	-1.533856	2.713676
H	-0.928009	-1.070856	2.555070
H	0.297414	1.058296	-1.713519
H	-1.005918	1.214466	-2.869064
H	0.927237	-1.910082	0.533371
H	1.723406	-0.742481	1.605198
H	-3.800868	-2.454382	0.671300
H	-2.733610	-0.608685	-3.025963
H	4.320768	-0.763914	-1.919110
H	5.336025	0.212503	-0.882061
H	3.934854	-1.215570	0.449957
H	3.506634	0.469882	0.757044
H	-4.298505	-1.966290	-1.692312
H	4.462777	1.475774	-2.820140
H	2.818856	1.180086	-2.318767
H	-2.050591	-3.858317	1.924271
H	-1.099126	-3.417641	3.338726
H	-0.365570	-3.403413	1.738260
H	0.981466	0.192946	-3.927579
H	-0.327071	-0.986540	-3.902296
H	0.991181	-1.100784	-2.733683
H	-0.786205	3.136355	1.027235
H	-1.644878	1.963347	0.003275
H	4.869477	2.757068	-0.667148
H	3.170756	2.545905	-0.251104
H	3.619353	3.473401	-1.672853

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	1.786013
O2	C14	1.413237
O2	C10	1.392989
O3	C16	1.210954
N4	C10	1.447321
N4	C16	1.364084
N4	C5	1.426138
C5	C7	1.400420
C5	C6	1.399757
C6	C11	1.390258
C6	C8	1.505062
C7	C12	1.391037
C7	C9	1.506223
C8	H23	1.088926
C8	C18	1.527800
C8	H22	1.092240
C9	H25	1.093396
C9	H24	1.089371
C9	C19	1.527369
C10	H27	1.094586
C10	H26	1.093340
C11	C15	1.382808
C11	H28	1.083619
C12	H29	1.083697
C12	C15	1.383090
C13	H31	1.094598
C13	H30	1.093442
C13	C14	1.515767
C13	C17	1.526976
C14	H32	1.098846
C14	H33	1.095729
C15	H34	1.082103
C16	C20	1.519693
C17	C21	1.522978
C17	H35	1.093088
C17	H36	1.092345
C18	H39	1.090449
C18	H38	1.090160
C18	H37	1.090140
C19	H42	1.088205
C19	H40	1.090486
C19	H41	1.090311
C20	H43	1.086648
C20	H44	1.087437
C21	H46	1.089623
C21	H45	1.091656
C21	H47	1.090185

Total SCF energy

	Value	Units
Total Energy	-1328.97642010	Eh
Nuclear Repulsion	1994.43175522	Eh
Electronic Energy	-3323.40817533	Eh
One Electron Energy	-5780.14467226	Eh
Two Electron Energy	2456.73649694	Eh
Potential Energy	-2653.28528850	Eh
Kinetic Energy	1324.30886840	Eh
Virial Ratio	2.00352452
Dispersion correction	-0.028180658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84695	-22.18383	-0.33688
y	-8.03844	7.29114	-0.74730
z	-16.12372	15.50388	-0.61984
μ [Debye]			2.61218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9764201	Eh
Final Single Point Energy	-1329.00460076
Nuclear Repulsion	1994.43175522	Eh
Dispersion correction	-0.028180658	Eh

Report data

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