butachlor_CONF917_gas

Title:	butachlor_CONF917_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368786
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_CONF917_gas
Cl	-3.259994	1.645570	0.691305
O	2.239334	0.529220	0.432007
O	-0.322656	2.541604	2.263246
N	-0.006446	1.011712	0.613715
C	-0.427049	-0.169150	-0.068238
C	-0.224561	-1.420917	0.529129
C	-0.982355	-0.055806	-1.347438
C	0.379629	-1.596628	1.900407
C	-1.171527	1.263078	-2.048886
C	1.287861	1.531465	0.247529
C	-0.597824	-2.556696	-0.180830
C	-1.350871	-1.218881	-2.015514
C	4.131241	-0.668386	-0.394338
C	3.387499	0.652529	-0.369485
C	-1.159273	-2.461289	-1.441606
C	-0.720389	1.596375	1.623067
C	3.298745	-1.858800	-0.868512
C	-0.537572	-2.320311	2.883909
C	-0.239368	1.423247	-3.248941
C	-2.100695	1.018468	1.894927
C	2.626229	-1.660942	-2.219283
H	0.683620	-0.641162	2.321606
H	1.305876	-2.168035	1.795446
H	-1.035244	2.094521	-1.359041
H	-2.207679	1.332032	-2.388015
H	1.489302	2.415262	0.856772
H	1.266866	1.840512	-0.807355
H	-0.438397	-3.533642	0.259596
H	-1.796565	-1.144418	-3.000393
H	4.533298	-0.879139	0.600119
H	4.997132	-0.537787	-1.051000
H	4.048276	1.446028	0.006444
H	3.107815	0.939485	-1.394264
H	-1.446415	-3.357059	-1.976731
H	3.953587	-2.732652	-0.913893
H	2.536815	-2.092753	-0.124103
H	-0.050058	-2.423490	3.853290
H	-0.799081	-3.321629	2.542053
H	-1.471567	-1.780682	3.044110
H	-0.386529	2.391138	-3.728231
H	-0.413558	0.652265	-3.999617
H	0.809384	1.353417	-2.956236
H	-2.142637	-0.065731	1.848044
H	-2.423047	1.357413	2.875608
H	2.140653	-2.578935	-2.548417
H	3.343982	-1.373056	-2.990033
H	1.850076	-0.896403	-2.177437

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	1.784919
O2	C10	1.394212
O2	C14	1.405659
O3	C16	1.208916
N4	C10	1.442035
N4	C16	1.367603
N4	C5	1.427026
C5	C6	1.401702
C5	C7	1.399130
C6	C8	1.508749
C6	C11	1.390454
C7	C9	1.505746
C7	C12	1.390997
C8	H23	1.093369
C8	H22	1.087536
C8	C18	1.527171
C9	H24	1.088925
C9	H25	1.092417
C9	C19	1.527975
C10	H26	1.092178
C10	H27	1.099423
C11	C15	1.383432
C11	H28	1.083428
C12	C15	1.381904
C12	H29	1.083593
C13	C14	1.516109
C13	H31	1.094545
C13	C17	1.528063
C13	H30	1.093166
C14	H32	1.098904
C14	H33	1.100336
C15	H34	1.082226
C16	C20	1.520897
C17	H36	1.090604
C17	C21	1.521844
C17	H35	1.092929
C18	H38	1.089904
C18	H39	1.090509
C18	H37	1.089961
C19	H41	1.090078
C19	H40	1.090040
C19	H42	1.091070
C20	H44	1.086522
C20	H43	1.086022
C21	H46	1.091835
C21	H47	1.090268
C21	H45	1.089415

Total SCF energy

	Value	Units
Total Energy	-1328.97252163	Eh
Nuclear Repulsion	2036.30434001	Eh
Electronic Energy	-3365.27686165	Eh
One Electron Energy	-5863.59105561	Eh
Two Electron Energy	2498.31419396	Eh
Potential Energy	-2653.29250472	Eh
Kinetic Energy	1324.31998309	Eh
Virial Ratio	2.00351315
Dispersion correction	-0.030585123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.24581	-23.74463	0.50118
y	-15.43706	14.34775	-1.08931
z	-11.82605	11.00420	-0.82186
μ [Debye]			3.69501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97252163	Eh
Final Single Point Energy	-1329.00310676
Nuclear Repulsion	2036.30434001	Eh
Dispersion correction	-0.030585123	Eh

Report data

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