butachlor_CONF18_gas

Title:	butachlor_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368903
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_CONF18_gas
Cl	-1.362026	2.744548	0.423596
O	2.031526	-0.829606	-0.259432
O	0.911464	1.096226	2.402390
N	-0.013822	-0.291796	0.863875
C	-1.185004	-0.738686	0.179909
C	-2.094755	-1.553858	0.872033
C	-1.406986	-0.380284	-1.153526
C	-1.878230	-2.008825	2.293070
C	-0.455790	0.454573	-1.967068
C	1.180273	-1.122648	0.794971
C	-3.243501	-1.978564	0.216719
C	-2.569670	-0.834731	-1.771533
C	3.752492	0.461561	-1.285494
C	2.800091	0.347146	-0.113812
C	-3.484356	-1.620677	-1.098254
C	-0.034767	0.776327	1.719282
C	4.625153	1.706640	-1.180925
C	-1.396711	-3.457008	2.372749
C	0.247230	-0.357430	-3.051640
C	-1.321752	1.585234	1.781258
C	5.565618	1.866359	-2.366106
H	-2.822042	-1.921194	2.836982
H	-1.169424	-1.368972	2.818881
H	0.283073	0.933570	-1.329853
H	-1.022678	1.265981	-2.429721
H	0.851314	-2.149690	0.639921
H	1.695613	-1.055097	1.758265
H	-3.959484	-2.593669	0.749294
H	-2.760440	-0.551346	-2.799729
H	3.178594	0.490524	-2.216875
H	4.382775	-0.431087	-1.335577
H	3.357132	0.324031	0.832522
H	2.159146	1.237049	-0.078284
H	-4.387662	-1.950374	-1.594522
H	3.989629	2.593431	-1.098913
H	5.206954	1.668540	-0.255276
H	-2.105893	-4.135851	1.899280
H	-1.275237	-3.769496	3.409983
H	-0.437479	-3.588323	1.872380
H	-0.465541	-0.814807	-3.738770
H	0.852421	-1.149071	-2.615002
H	0.906302	0.282061	-3.640142
H	-2.226820	0.985643	1.727003
H	-1.314334	2.159279	2.703904
H	5.011551	1.951420	-3.302158
H	6.235289	1.009996	-2.458708
H	6.183707	2.758640	-2.267235

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	1.785743
O2	C14	1.413026
O2	C10	1.386460
O3	C16	1.210093
N4	C16	1.368593
N4	C10	1.456340
N4	C5	1.428001
C5	C7	1.398491
C5	C6	1.403990
C6	C11	1.389039
C6	C8	1.507722
C7	C12	1.392943
C7	C9	1.504530
C8	H23	1.090089
C8	C18	1.528216
C8	H22	1.092841
C9	H25	1.092608
C9	C19	1.526395
C9	H24	1.086922
C10	H27	1.094566
C10	H26	1.089527
C11	C15	1.383925
C11	H28	1.083800
C12	H29	1.083461
C12	C15	1.381183
C13	C17	1.524039
C13	H30	1.094380
C13	C14	1.514265
C13	H31	1.093885
C14	H32	1.098352
C14	H33	1.097269
C15	H34	1.082102
C16	C20	1.521349
C17	H35	1.094082
C17	H36	1.093970
C17	C21	1.521394
C18	H39	1.089834
C18	H38	1.090073
C18	H37	1.089927
C19	H42	1.090715
C19	H41	1.087936
C19	H40	1.090589
C20	H44	1.086673
C20	H43	1.087015
C21	H47	1.089943
C21	H46	1.091051
C21	H45	1.091063

Total SCF energy

	Value	Units
Total Energy	-1328.97787945	Eh
Nuclear Repulsion	1972.97449725	Eh
Electronic Energy	-3301.95237670	Eh
One Electron Energy	-5737.03562483	Eh
Two Electron Energy	2435.08324813	Eh
Potential Energy	-2653.28821670	Eh
Kinetic Energy	1324.31033725	Eh
Virial Ratio	2.00352451
Dispersion correction	-0.027312099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.34611	-21.07697	-0.73086
y	-11.55470	10.75571	-0.79898
z	-10.29577	10.21657	-0.07921
μ [Debye]			2.75970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97787945	Eh
Final Single Point Energy	-1329.00519155
Nuclear Repulsion	1972.97449725	Eh
Dispersion correction	-0.027312099	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License