butachlor_CONF941_gas

Title:	butachlor_CONF941_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368784
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_CONF941_gas
Cl	-3.021004	0.779646	1.991156
O	2.092559	1.321607	-0.251348
O	-0.404002	3.038150	1.570124
N	0.007341	0.983824	0.693245
C	-0.436587	-0.144882	-0.058133
C	-0.649038	-1.356930	0.610697
C	-0.567480	-0.048237	-1.450881
C	-0.473266	-1.519137	2.098015
C	-0.343029	1.229128	-2.222917
C	1.423074	1.058773	0.947323
C	-1.005358	-2.472913	-0.138132
C	-0.914361	-1.194895	-2.158624
C	3.551597	-0.295981	-1.326127
C	3.423441	0.861502	-0.348752
C	-1.132145	-2.398049	-1.512664
C	-0.805497	2.028311	1.042276
C	2.887449	-1.589288	-0.869910
C	0.712702	-2.413151	2.458728
C	-1.560630	1.670933	-3.033135
C	-2.290264	1.851198	0.763826
C	3.013898	-2.708580	-1.892214
H	-1.387284	-1.954007	2.509259
H	-0.367278	-0.550757	2.584088
H	0.500377	1.074881	-2.900834
H	-0.030927	2.037044	-1.566044
H	1.749548	0.101534	1.370494
H	1.597370	1.841926	1.688599
H	-1.184871	-3.414318	0.367374
H	-1.006902	-1.144215	-3.236744
H	4.618812	-0.474708	-1.496117
H	3.138035	0.010656	-2.292094
H	3.817210	0.565559	0.633171
H	4.039109	1.699818	-0.687148
H	-1.401397	-3.278042	-2.082060
H	3.330431	-1.909218	0.079453
H	1.828292	-1.416219	-0.675182
H	0.596537	-3.419766	2.056632
H	0.814631	-2.499898	3.540548
H	1.650371	-2.017977	2.066387
H	-1.853244	0.929547	-3.776302
H	-1.348423	2.599049	-3.563683
H	-2.428703	1.849435	-2.397377
H	-2.767562	2.823793	0.846453
H	-2.502460	1.419288	-0.210563
H	4.057661	-2.944072	-2.107614
H	2.535918	-2.432626	-2.833459
H	2.532983	-3.620543	-1.538536

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	1.785649
O2	C10	1.397893
O2	C14	1.411535
O3	C16	1.208138
N4	C10	1.440303
N4	C16	1.368752
N4	C5	1.426751
C5	C7	1.402220
C5	C6	1.400546
C6	C8	1.506427
C6	C11	1.390369
C7	C9	1.509331
C7	C12	1.391421
C8	H23	1.088697
C8	H22	1.092549
C8	C18	1.528364
C9	H25	1.087023
C9	C19	1.527808
C9	H24	1.093022
C10	H27	1.092336
C10	H26	1.096342
C11	C15	1.382396
C11	H28	1.083515
C12	H29	1.083271
C12	C15	1.382850
C13	H30	1.095348
C13	C14	1.520346
C13	H31	1.094601
C13	C17	1.523768
C14	H33	1.093770
C14	H32	1.098549
C15	H34	1.082172
C16	C20	1.520999
C17	H36	1.090727
C17	C21	1.521154
C17	H35	1.095390
C18	H38	1.090068
C18	H37	1.090160
C18	H39	1.090558
C19	H41	1.089914
C19	H42	1.090689
C19	H40	1.089758
C20	H44	1.086742
C20	H43	1.086546
C21	H45	1.091465
C21	H46	1.091127
C21	H47	1.089974

Total SCF energy

	Value	Units
Total Energy	-1328.97144841	Eh
Nuclear Repulsion	2032.67156116	Eh
Electronic Energy	-3361.64300956	Eh
One Electron Energy	-5856.32869741	Eh
Two Electron Energy	2494.68568784	Eh
Potential Energy	-2653.28269193	Eh
Kinetic Energy	1324.31124353	Eh
Virial Ratio	2.00351896
Dispersion correction	-0.030274337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.42968	-22.93993	0.48976
y	-14.78595	13.61991	-1.16604
z	-15.61392	14.80548	-0.80844
μ [Debye]			3.81531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97144841	Eh
Final Single Point Energy	-1329.00172274
Nuclear Repulsion	2032.67156116	Eh
Dispersion correction	-0.030274337	Eh

Report data

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