butachlor_CONF646_gas

Title:	butachlor_CONF646_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368820
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_CONF646_gas
Cl	-2.842337	2.121598	1.026122
O	2.309400	0.458495	-0.776907
O	0.519859	2.539605	1.344981
N	0.052447	0.825660	-0.064452
C	-0.714640	-0.339172	-0.365213
C	-0.466435	-1.522699	0.347065
C	-1.665495	-0.280758	-1.390387
C	0.560138	-1.552851	1.452904
C	-1.904784	0.982582	-2.179921
C	1.134774	1.168923	-0.975446
C	-1.205808	-2.651332	0.018098
C	-2.375799	-1.439954	-1.689800
C	4.479683	0.188613	0.206116
C	3.172563	0.956082	0.225785
C	-2.151125	-2.611080	-0.993123
C	-0.190997	1.614531	1.024792
C	4.400866	-1.281327	0.621690
C	0.938738	-2.932747	1.967316
C	-3.353240	1.214821	-2.591940
C	-1.456260	1.318904	1.817654
C	3.829713	-2.232096	-0.423949
H	0.204639	-0.956368	2.301139
H	1.461301	-1.050544	1.105188
H	-1.279126	0.961330	-3.079244
H	-1.569126	1.844035	-1.603601
H	1.296775	2.249123	-0.914256
H	0.801758	0.920733	-1.982897
H	-1.041400	-3.579453	0.547657
H	-3.117676	-1.427499	-2.476928
H	5.149599	0.709730	0.896268
H	4.939389	0.273617	-0.783378
H	2.716535	0.878079	1.220741
H	3.365994	2.023384	0.055898
H	-2.714289	-3.501809	-1.239258
H	5.410506	-1.614401	0.875900
H	3.825891	-1.361382	1.550724
H	0.100913	-3.446208	2.440039
H	1.725332	-2.845123	2.716293
H	1.317942	-3.568448	1.166782
H	-3.710587	0.474850	-3.307646
H	-3.453880	2.190569	-3.066338
H	-4.013757	1.193879	-1.725803
H	-1.700264	0.263285	1.899515
H	-1.346985	1.751168	2.808566
H	2.785214	-2.027328	-0.648468
H	3.904020	-3.265585	-0.083183
H	4.382908	-2.156972	-1.361721

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	1.786631
O2	C10	1.387037
O2	C14	1.413518
O3	C16	1.209793
N4	C16	1.366761
N4	C5	1.426784
N4	C10	1.455737
C5	C6	1.403454
C5	C7	1.399471
C6	C11	1.388778
C6	C8	1.509186
C7	C12	1.392090
C7	C9	1.508858
C8	H22	1.096209
C8	H23	1.088721
C8	C18	1.520549
C9	H25	1.089455
C9	C19	1.523719
C9	H24	1.095756
C10	H26	1.093993
C10	H27	1.089704
C11	H28	1.081144
C11	C15	1.384851
C12	C15	1.381077
C12	H29	1.081715
C13	C14	1.515902
C13	H30	1.093920
C13	H31	1.094374
C13	C17	1.529587
C14	H33	1.097912
C14	H32	1.097262
C15	H34	1.082190
C16	C20	1.522142
C17	H35	1.093130
C17	C21	1.524316
C17	H36	1.095495
C18	H39	1.090306
C18	H38	1.089667
C18	H37	1.090440
C19	H40	1.089720
C19	H41	1.089617
C19	H42	1.089456
C20	H44	1.086600
C20	H43	1.086541
C21	H46	1.090753
C21	H45	1.087804
C21	H47	1.091368

Total SCF energy

	Value	Units
Total Energy	-1328.97517826	Eh
Nuclear Repulsion	1998.84276005	Eh
Electronic Energy	-3327.81793831	Eh
One Electron Energy	-5788.65678661	Eh
Two Electron Energy	2460.83884830	Eh
Potential Energy	-2653.27553229	Eh
Kinetic Energy	1324.30035402	Eh
Virial Ratio	2.00353003
Dispersion correction	-0.028569061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.00474	-22.02643	-0.02169
y	-17.42778	16.47633	-0.95145
z	-4.38576	4.21492	-0.17084
μ [Debye]			2.45768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97517826	Eh
Final Single Point Energy	-1329.00374732
Nuclear Repulsion	1998.84276005	Eh
Dispersion correction	-0.028569061	Eh

Report data

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