butachlor_CONF1000_gas

Title:	butachlor_CONF1000_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368966
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_CONF1000_gas
Cl	-3.025925	1.423901	1.989435
O	1.993390	0.236580	-0.150855
O	0.204147	2.598023	1.466724
N	-0.126554	0.477919	0.728496
C	-0.923526	-0.454397	-0.001595
C	-1.559428	-1.488108	0.696571
C	-1.017621	-0.350975	-1.397114
C	-1.454334	-1.660215	2.189098
C	-0.345158	0.738257	-2.197634
C	1.229835	0.099575	1.009422
C	-2.307094	-2.412463	-0.024134
C	-1.768131	-1.305866	-2.075309
C	4.059549	0.056648	-1.307000
C	3.350573	-0.076038	0.025247
C	-2.410223	-2.327768	-1.399730
C	-0.527501	1.760115	0.995744
C	5.555035	-0.213606	-1.203896
C	-0.658180	-2.903873	2.581147
C	-1.307426	1.533367	-3.077087
C	-1.982460	2.091607	0.703382
C	6.259761	-0.102093	-2.548076
H	-2.463120	-1.735044	2.601923
H	-1.013703	-0.778611	2.651784
H	0.419626	0.276932	-2.827868
H	0.201407	1.421796	-1.552967
H	1.234997	-0.944160	1.350902
H	1.611764	0.727778	1.820289
H	-2.817340	-3.208005	0.505901
H	-1.844850	-1.251875	-3.154294
H	3.893594	1.064140	-1.698868
H	3.606903	-0.636077	-2.022583
H	3.469736	-1.100720	0.411165
H	3.810205	0.595235	0.766391
H	-2.991443	-3.058130	-1.947283
H	6.006123	0.488336	-0.496328
H	5.722240	-1.211814	-0.787921
H	-1.112682	-3.814051	2.189546
H	-0.604591	-3.001778	3.665582
H	0.362642	-2.863696	2.199364
H	-0.770950	2.312158	-3.618996
H	-2.085841	2.020927	-2.488689
H	-1.806910	0.908669	-3.817171
H	-2.092174	3.172572	0.713929
H	-2.340784	1.694905	-0.242875
H	5.858658	-0.819688	-3.265397
H	7.329030	-0.291580	-2.456169
H	6.137182	0.893204	-2.977750

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	1.785660
O2	C10	1.395718
O2	C14	1.403812
O3	C16	1.207982
N4	C16	1.369747
N4	C10	1.435916
N4	C5	1.427379
C5	C7	1.402506
C5	C6	1.400131
C6	C8	1.506088
C6	C11	1.390271
C7	C12	1.391054
C7	C9	1.509790
C8	H22	1.092553
C8	C18	1.527825
C8	H23	1.088788
C9	H24	1.093119
C9	H25	1.086993
C9	C19	1.526957
C10	H27	1.094538
C10	H26	1.098189
C11	C15	1.382054
C11	H28	1.083594
C12	H29	1.083056
C12	C15	1.383103
C13	C17	1.523203
C13	H31	1.093991
C13	C14	1.514970
C13	H30	1.093683
C14	H32	1.101411
C14	H33	1.100529
C15	H34	1.082155
C16	C20	1.520614
C17	H36	1.094263
C17	C21	1.521806
C17	H35	1.094009
C18	H37	1.090113
C18	H38	1.090163
C18	H39	1.090619
C19	H40	1.089948
C19	H41	1.090806
C19	H42	1.089705
C20	H44	1.086817
C20	H43	1.086570
C21	H45	1.091043
C21	H46	1.089811
C21	H47	1.090991

Total SCF energy

	Value	Units
Total Energy	-1328.97568675	Eh
Nuclear Repulsion	1939.93131936	Eh
Electronic Energy	-3268.90700610	Eh
One Electron Energy	-5670.93227172	Eh
Two Electron Energy	2402.02526562	Eh
Potential Energy	-2653.28557315	Eh
Kinetic Energy	1324.30988640	Eh
Virial Ratio	2.00352319
Dispersion correction	-0.025063068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.77206	-29.49005	0.28202
y	-11.10999	10.02823	-1.08176
z	-16.43324	15.69863	-0.73461
μ [Debye]			3.40012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97568675	Eh
Final Single Point Energy	-1329.00074981
Nuclear Repulsion	1939.93131936	Eh
Dispersion correction	-0.025063068	Eh

Report data

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