butachlor_CONF104_gas

Title:	butachlor_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368960
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_CONF104_gas
Cl	-0.313824	1.652766	2.291492
O	1.917445	-0.973288	-1.291810
O	0.912216	2.222655	-0.714357
N	-0.125683	0.212537	-0.854808
C	-1.277664	-0.584765	-0.579119
C	-1.280169	-1.486420	0.489007
C	-2.391022	-0.454881	-1.422581
C	-0.087248	-1.738289	1.368497
C	-2.418440	0.488253	-2.598730
C	0.840674	-0.288715	-1.827864
C	-2.442957	-2.214333	0.730814
C	-3.525908	-1.207478	-1.149030
C	3.189589	-0.026539	0.581548
C	3.064842	-0.228682	-0.918533
C	-3.559385	-2.075308	-0.070892
C	0.015848	1.483032	-0.374476
C	4.490756	0.675089	0.951469
C	0.591169	-3.068571	1.049556
C	-3.099914	1.819665	-2.288738
C	-0.991930	1.951963	0.665237
C	4.627967	0.888275	2.451878
H	-0.416807	-1.736172	2.410249
H	0.638672	-0.935198	1.280956
H	-2.956554	0.001009	-3.414955
H	-1.413945	0.679625	-2.977078
H	1.167932	0.551975	-2.447660
H	0.303935	-0.999871	-2.456827
H	-2.464386	-2.902813	1.567238
H	-4.392779	-1.110674	-1.792097
H	3.142796	-0.999434	1.081251
H	2.351478	0.564008	0.958538
H	3.080026	0.740537	-1.428706
H	3.929845	-0.796353	-1.275715
H	-4.452719	-2.649504	0.136896
H	5.341858	0.092601	0.584734
H	4.539685	1.641309	0.441168
H	0.985919	-3.070597	0.035459
H	-0.098718	-3.907632	1.148131
H	1.424656	-3.243194	1.730953
H	-2.551971	2.394447	-1.542356
H	-4.110790	1.668138	-1.909760
H	-3.166808	2.437051	-3.184420
H	-1.118446	3.026535	0.557301
H	-1.958368	1.458569	0.619881
H	3.810071	1.498258	2.837862
H	5.562165	1.391596	2.701308
H	4.610757	-0.061344	2.989221

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	1.787191
O2	C14	1.417848
O2	C10	1.383991
O3	C16	1.210800
N4	C5	1.427850
N4	C16	1.365616
N4	C10	1.460116
C5	C7	1.402806
C5	C6	1.397813
C6	C8	1.503330
C6	C11	1.392984
C7	C12	1.388956
C7	C9	1.507840
C8	H23	1.086084
C8	C18	1.526965
C8	H22	1.092639
C9	H24	1.092335
C9	C19	1.527468
C9	H25	1.090312
C10	H27	1.090608
C10	H26	1.094534
C11	H28	1.083545
C11	C15	1.381475
C12	H29	1.083684
C12	C15	1.384424
C13	C17	1.523863
C13	H31	1.092381
C13	H30	1.094723
C13	C14	1.518771
C14	H33	1.094559
C14	H32	1.095396
C15	H34	1.082092
C16	C20	1.522010
C17	H35	1.094606
C17	C21	1.521677
C17	H36	1.093793
C18	H37	1.088221
C18	H39	1.090640
C18	H38	1.090727
C19	H40	1.089817
C19	H42	1.089902
C19	H41	1.090163
C20	H43	1.087364
C20	H44	1.086047
C21	H46	1.090079
C21	H45	1.090879
C21	H47	1.091242

Total SCF energy

	Value	Units
Total Energy	-1328.97543755	Eh
Nuclear Repulsion	2003.71620717	Eh
Electronic Energy	-3332.69164472	Eh
One Electron Energy	-5798.59924081	Eh
Two Electron Energy	2465.90759609	Eh
Potential Energy	-2653.28116226	Eh
Kinetic Energy	1324.30572471	Eh
Virial Ratio	2.00352616
Dispersion correction	-0.028825719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.02638	-13.00303	-0.97665
y	-6.52632	6.06741	-0.45890
z	-4.41028	3.91674	-0.49354
μ [Debye]			3.01610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97543755	Eh
Final Single Point Energy	-1329.00426327
Nuclear Repulsion	2003.71620717	Eh
Dispersion correction	-0.028825719	Eh

Report data

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