butachlor_CONF1290_gas

Title:	butachlor_CONF1290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368933
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_CONF1290_gas
Cl	-3.120139	1.928792	0.580285
O	2.320840	0.485285	0.566716
O	-0.251573	2.365074	2.366719
N	0.064383	0.985066	0.587999
C	-0.340430	-0.163909	-0.153985
C	-0.210138	-1.434078	0.422118
C	-0.791456	0.000648	-1.470856
C	0.291853	-1.665310	1.826315
C	-0.893012	1.361610	-2.113771
C	1.385661	1.486421	0.305591
C	-0.555075	-2.542104	-0.344513
C	-1.116448	-1.137591	-2.200415
C	4.262862	-0.721843	-0.126619
C	3.511641	0.593994	-0.172618
C	-1.001778	-2.399163	-1.644570
C	-0.667698	1.515192	1.615527
C	3.463440	-1.930042	-0.611688
C	-0.739426	-2.315919	2.746536
C	-2.117786	1.552942	-3.000780
C	-2.101722	1.024548	1.739109
C	2.852479	-1.772083	-1.996867
H	0.654007	-0.743394	2.274937
H	1.168291	-2.316166	1.768277
H	0.010604	1.538113	-2.707818
H	-0.902726	2.132054	-1.343959
H	1.552544	2.379201	0.912555
H	1.433434	1.776271	-0.753933
H	-0.454104	-3.533118	0.081867
H	-1.464429	-1.039697	-3.220090
H	4.616698	-0.904727	0.891356
H	5.159376	-0.600324	-0.742760
H	4.148555	1.398516	0.220893
H	3.287170	0.856434	-1.217050
H	-1.256836	-3.273017	-2.229758
H	4.127908	-2.797902	-0.605176
H	2.670510	-2.154147	0.103077
H	-1.072350	-3.282423	2.367951
H	-1.627087	-1.695321	2.872046
H	-0.315164	-2.480030	3.737072
H	-2.100902	0.916719	-3.885296
H	-2.169377	2.583523	-3.351127
H	-3.032924	1.339985	-2.449727
H	-2.235306	-0.031879	1.526890
H	-2.457950	1.251083	2.740374
H	3.601874	-1.488070	-2.739100
H	2.062262	-1.020373	-2.007944
H	2.398751	-2.705460	-2.329113

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	1.788212
O2	C10	1.394639
O2	C14	1.405859
O3	C16	1.208201
N4	C10	1.441141
N4	C16	1.368499
N4	C5	1.426379
C5	C7	1.401661
C5	C6	1.400785
C6	C8	1.509050
C6	C11	1.390837
C7	C9	1.508599
C7	C12	1.390491
C8	H22	1.087357
C8	H23	1.093218
C8	C18	1.527624
C9	C19	1.524291
C9	H25	1.089169
C9	H24	1.095704
C10	H26	1.092388
C10	H27	1.099494
C11	C15	1.382072
C11	H28	1.083561
C12	C15	1.383357
C12	H29	1.081855
C13	C14	1.515875
C13	H31	1.094593
C13	H30	1.093124
C13	C17	1.527780
C14	H33	1.100046
C14	H32	1.098984
C15	H34	1.082183
C16	C20	1.520667
C17	H35	1.093042
C17	C21	1.522152
C17	H36	1.090802
C18	H39	1.089996
C18	H38	1.090338
C18	H37	1.090089
C19	H40	1.089694
C19	H41	1.089726
C19	H42	1.089260
C20	H43	1.085781
C20	H44	1.086622
C21	H45	1.092321
C21	H46	1.090703
C21	H47	1.089701

Total SCF energy

	Value	Units
Total Energy	-1328.97226252	Eh
Nuclear Repulsion	2026.15039524	Eh
Electronic Energy	-3355.12265776	Eh
One Electron Energy	-5843.27950196	Eh
Two Electron Energy	2488.15684421	Eh
Potential Energy	-2653.28357160	Eh
Kinetic Energy	1324.31130908	Eh
Virial Ratio	2.00351953
Dispersion correction	-0.029837450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.61099	-20.14133	0.46967
y	-16.39980	15.33288	-1.06692
z	-10.44151	9.56875	-0.87276
μ [Debye]			3.70144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97226252	Eh
Final Single Point Energy	-1329.00209997
Nuclear Repulsion	2026.15039524	Eh
Dispersion correction	-0.029837450	Eh

Report data

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