butachlor_CONF1079_gas

Title:	butachlor_CONF1079_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368957
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_CONF1079_gas
Cl	-2.909125	0.555130	2.427000
O	1.938697	0.424714	0.157588
O	-0.728839	3.088023	1.512219
N	-0.200087	1.124015	0.551203
C	-0.586721	-0.068117	-0.129576
C	-0.546973	-1.290240	0.550866
C	-0.977863	0.013221	-1.468965
C	-0.035315	-1.384446	1.964597
C	-0.938392	1.300556	-2.249101
C	1.204813	1.512011	0.598896
C	-0.944151	-2.431778	-0.137227
C	-1.371576	-1.151754	-2.117594
C	3.952688	-0.551116	-0.622264
C	3.310660	0.677278	-0.011465
C	-1.358509	-2.365985	-1.456384
C	-1.084654	2.021268	1.057618
C	3.385366	-0.926999	-1.986389
C	-0.700808	-2.453867	2.820413
C	0.374617	1.464238	-3.013032
C	-2.553770	1.633501	1.047743
C	4.093137	-2.127926	-2.596742
H	-0.149777	-0.421135	2.459787
H	1.042451	-1.567014	1.921244
H	-1.086703	2.167601	-1.604012
H	-1.768102	1.309776	-2.959867
H	1.466589	1.797533	1.626845
H	1.371993	2.394853	-0.038890
H	-0.932033	-3.390904	0.362909
H	-1.688533	-1.101237	-3.152645
H	3.846700	-1.393693	0.067797
H	5.026677	-0.358892	-0.707366
H	3.784026	0.918102	0.950963
H	3.463183	1.546909	-0.669158
H	-1.670598	-3.266237	-1.969706
H	2.317884	-1.137197	-1.894341
H	3.471448	-0.069900	-2.662356
H	-1.783514	-2.331301	2.830550
H	-0.347474	-2.383662	3.848880
H	-0.479557	-3.464791	2.477885
H	0.386916	2.400395	-3.571513
H	0.520501	0.647536	-3.720416
H	1.229166	1.460395	-2.338107
H	-3.143266	2.537160	1.177385
H	-2.863245	1.118184	0.141630
H	5.157520	-1.934879	-2.741800
H	3.670567	-2.387910	-3.567224
H	4.004047	-3.006634	-1.955889

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	1.786480
O2	C14	1.405222
O2	C10	1.384035
O3	C16	1.212944
N4	C5	1.426227
N4	C16	1.357931
N4	C10	1.458273
C5	C7	1.397702
C5	C6	1.399345
C6	C11	1.390802
C6	C8	1.506421
C7	C9	1.505789
C7	C12	1.390286
C8	H22	1.089166
C8	H23	1.093979
C8	C18	1.522814
C9	H24	1.090827
C9	H25	1.092562
C9	C19	1.527866
C10	H27	1.101876
C10	H26	1.098512
C11	H28	1.081760
C11	C15	1.384267
C12	C15	1.382652
C12	H29	1.083672
C13	H30	1.094237
C13	H31	1.094370
C13	C17	1.524460
C13	C14	1.514671
C14	H32	1.099245
C14	H33	1.100946
C15	H34	1.082290
C16	C20	1.519461
C17	H36	1.094970
C17	H35	1.091867
C17	C21	1.521741
C18	H37	1.089669
C18	H38	1.089733
C18	H39	1.090066
C19	H41	1.090264
C19	H40	1.090157
C19	H42	1.088941
C20	H43	1.086698
C20	H44	1.087367
C21	H47	1.091218
C21	H45	1.091430
C21	H46	1.089951

Total SCF energy

	Value	Units
Total Energy	-1328.97226353	Eh
Nuclear Repulsion	2005.19448018	Eh
Electronic Energy	-3334.16674371	Eh
One Electron Energy	-5801.47947957	Eh
Two Electron Energy	2467.31273586	Eh
Potential Energy	-2653.28368918	Eh
Kinetic Energy	1324.31142565	Eh
Virial Ratio	2.00351944
Dispersion correction	-0.028287894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.14406	-26.50887	0.63519
y	-10.58300	9.90522	-0.67779
z	-18.80600	17.70084	-1.10516
μ [Debye]			3.66957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97226353	Eh
Final Single Point Energy	-1329.00055142
Nuclear Repulsion	2005.19448018	Eh
Dispersion correction	-0.028287894	Eh

Report data

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