butachlor_CONF1344_gas

Title:	butachlor_CONF1344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368924
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_CONF1344_gas
Cl	-2.998760	2.444075	2.434444
O	2.045431	0.164420	0.783399
O	-0.207401	2.480485	1.688595
N	-0.143252	0.715758	0.266732
C	-0.804087	-0.411975	-0.302923
C	-0.906637	-1.605346	0.422784
C	-1.354373	-0.294395	-1.586868
C	-0.308979	-1.797392	1.792287
C	-1.244187	0.961833	-2.411140
C	1.236960	0.938311	-0.053670
C	-1.593493	-2.669522	-0.153885
C	-2.022516	-1.386445	-2.127391
C	4.057607	0.138285	-0.642266
C	3.417163	0.468950	0.700461
C	-2.149381	-2.565802	-1.415480
C	-0.765092	1.555024	1.160810
C	3.832602	-1.296815	-1.101991
C	0.853128	-2.787567	1.781692
C	-0.255561	0.816914	-3.567811
C	-2.235397	1.227255	1.406801
C	4.529534	-1.597720	-2.421201
H	-1.088545	-2.164184	2.466445
H	0.041815	-0.855032	2.207611
H	-0.958706	1.811618	-1.790800
H	-2.229304	1.203173	-2.818444
H	1.461446	2.004392	0.059068
H	1.381614	0.664469	-1.105023
H	-1.695258	-3.593402	0.403104
H	-2.462772	-1.302528	-3.114100
H	5.131251	0.329617	-0.545852
H	3.711128	0.831197	-1.416933
H	3.894198	-0.117564	1.488323
H	3.587315	1.528629	0.939336
H	-2.686403	-3.402659	-1.842469
H	4.190286	-1.985453	-0.330466
H	2.762003	-1.492817	-1.202220
H	1.649267	-2.435431	1.128978
H	0.542218	-3.773748	1.435684
H	1.265296	-2.902650	2.784242
H	-0.547566	0.011451	-4.241718
H	0.749711	0.590073	-3.211459
H	-0.202639	1.736181	-4.151055
H	-2.784543	1.169637	0.467123
H	-2.334230	0.257721	1.894743
H	4.168728	-0.944728	-3.217927
H	4.357186	-2.626005	-2.738954
H	5.608289	-1.452844	-2.344818

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	1.766189
O2	C10	1.397575
O2	C14	1.407574
O3	C16	1.202520
N4	C10	1.434285
N4	C16	1.374928
N4	C5	1.425830
C5	C6	1.400465
C5	C7	1.401840
C6	C8	1.506524
C6	C11	1.391686
C7	C12	1.389659
C7	C9	1.506544
C8	H22	1.093960
C8	H23	1.087931
C8	C18	1.526778
C9	H24	1.090163
C9	H25	1.092976
C9	C19	1.528486
C10	H26	1.095277
C10	H27	1.096019
C11	H28	1.083581
C11	C15	1.382531
C12	C15	1.383400
C12	H29	1.083726
C13	H31	1.095575
C13	H30	1.094813
C13	C14	1.523950
C13	C17	1.523642
C14	H33	1.099515
C14	H32	1.091919
C15	H34	1.082147
C16	C20	1.526349
C17	H35	1.094263
C17	H36	1.092998
C17	C21	1.522029
C18	H39	1.090061
C18	H38	1.090385
C18	H37	1.088059
C19	H40	1.090040
C19	H42	1.089966
C19	H41	1.090420
C20	H43	1.089897
C20	H44	1.089886
C21	H46	1.089973
C21	H47	1.091117
C21	H45	1.091491

Total SCF energy

	Value	Units
Total Energy	-1328.97480935	Eh
Nuclear Repulsion	1958.62656910	Eh
Electronic Energy	-3287.60137845	Eh
One Electron Energy	-5708.11776754	Eh
Two Electron Energy	2420.51638909	Eh
Potential Energy	-2653.28661413	Eh
Kinetic Energy	1324.31180477	Eh
Virial Ratio	2.00352108
Dispersion correction	-0.026373759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.83919	-29.37779	0.46140
y	-18.96621	17.64020	-1.32601
z	-21.48045	20.01797	-1.46248
μ [Debye]			5.15304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97480935	Eh
Final Single Point Energy	-1329.00118311
Nuclear Repulsion	1958.6265691	Eh
Dispersion correction	-0.026373759	Eh

Report data

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