butachlor_CONF1008_gas

Title:	butachlor_CONF1008_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368964
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_CONF1008_gas
Cl	-2.923665	1.454857	2.065809
O	2.023112	0.212996	-0.227747
O	0.288659	2.514905	1.370011
N	-0.121755	0.414289	0.622690
C	-0.981106	-0.498430	-0.059330
C	-1.636136	-1.490388	0.681598
C	-1.130965	-0.410704	-1.450538
C	-1.458768	-1.660964	2.167588
C	-0.433326	0.620626	-2.303783
C	1.224417	-0.002886	0.896216
C	-2.469844	-2.377118	0.009810
C	-1.969640	-1.325601	-2.079254
C	4.162519	0.176496	-1.275593
C	3.374784	-0.098899	-0.011263
C	-2.639591	-2.297948	-1.359860
C	-0.482770	1.702019	0.919740
C	5.644391	-0.136187	-1.107708
C	-0.699218	-2.938247	2.522420
C	-1.395349	1.555396	-3.035349
C	-1.942736	2.068212	0.703884
C	6.447563	0.129689	-2.372635
H	-2.445300	-1.687970	2.635986
H	-0.953125	-0.799673	2.601165
H	0.175465	0.091756	-3.041892
H	0.272947	1.205448	-1.719839
H	1.205567	-1.069558	1.155750
H	1.598979	0.552900	1.762427
H	-2.996475	-3.137877	0.573736
H	-2.093211	-1.276797	-3.154530
H	4.034739	1.225883	-1.555755
H	3.748602	-0.419376	-2.094285
H	3.490138	-1.156083	0.275793
H	3.780791	0.497846	0.819624
H	-3.291662	-2.996306	-1.867918
H	6.053397	0.459048	-0.285774
H	5.767505	-1.182696	-0.812505
H	-1.216308	-3.828068	2.162908
H	-0.589579	-3.034194	3.602818
H	0.299360	-2.946488	2.084152
H	-0.843568	2.261795	-3.655663
H	-2.002523	2.138565	-2.342073
H	-2.080888	1.013141	-3.686641
H	-2.023425	3.151878	0.699298
H	-2.369944	1.662301	-0.208890
H	6.378970	1.176409	-2.672760
H	6.085650	-0.474222	-3.206057
H	7.502826	-0.103498	-2.230884

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	1.786971
O2	C10	1.395640
O2	C14	1.403980
O3	C16	1.207738
N4	C16	1.369970
N4	C10	1.435629
N4	C5	1.427127
C5	C7	1.402003
C5	C6	1.400721
C6	C8	1.506228
C6	C11	1.390201
C7	C12	1.391293
C7	C9	1.509427
C8	H22	1.092415
C8	C18	1.527833
C8	H23	1.088800
C9	H25	1.087120
C9	H24	1.093222
C9	C19	1.527898
C10	H26	1.097954
C10	H27	1.095224
C11	C15	1.382417
C11	H28	1.083562
C12	H29	1.083453
C12	C15	1.382686
C13	H30	1.093632
C13	C17	1.523778
C13	H31	1.093914
C13	C14	1.514892
C14	H32	1.101520
C14	H33	1.100600
C15	H34	1.082138
C16	C20	1.520589
C17	C21	1.521780
C17	H36	1.094296
C17	H35	1.094151
C18	H37	1.090143
C18	H38	1.090177
C18	H39	1.090553
C19	H40	1.090069
C19	H41	1.090586
C19	H42	1.090039
C20	H44	1.086474
C20	H43	1.086676
C21	H45	1.091056
C21	H47	1.089977
C21	H46	1.091000

Total SCF energy

	Value	Units
Total Energy	-1328.97578751	Eh
Nuclear Repulsion	1934.76396111	Eh
Electronic Energy	-3263.73974861	Eh
One Electron Energy	-5660.59653291	Eh
Two Electron Energy	2396.85678429	Eh
Potential Energy	-2653.28040000	Eh
Kinetic Energy	1324.30461249	Eh
Virial Ratio	2.00352727
Dispersion correction	-0.024915979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.54378	-29.36528	0.17850
y	-10.67023	9.56869	-1.10154
z	-16.04119	15.32570	-0.71549
μ [Debye]			3.36937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97578751	Eh
Final Single Point Energy	-1329.00070349
Nuclear Repulsion	1934.76396111	Eh
Dispersion correction	-0.024915979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License