butachlor_CONF1010_gas

Title:	butachlor_CONF1010_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368962
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_CONF1010_gas
Cl	-3.057399	2.163691	0.847512
O	2.049954	0.157590	-0.015613
O	0.354338	2.463543	1.528377
N	-0.176017	0.780094	0.106272
C	-1.003189	-0.337892	-0.211566
C	-0.955086	-1.488188	0.583094
C	-1.838392	-0.256895	-1.336120
C	-0.043820	-1.641713	1.774348
C	-1.859415	0.970964	-2.212231
C	1.055917	0.937101	-0.611441
C	-1.788561	-2.552647	0.251203
C	-2.634490	-1.353584	-1.641442
C	4.308566	-0.601509	0.050122
C	3.308621	0.320203	-0.616904
C	-2.618227	-2.490405	-0.850921
C	-0.422735	1.613492	1.165250
C	5.703928	-0.461507	-0.546262
C	1.018107	-2.715565	1.550537
C	-3.216609	1.300052	-2.821221
C	-1.765908	1.456262	1.859961
C	6.713122	-1.398732	0.100941
H	-0.646766	-1.906069	2.648364
H	0.460557	-0.708817	2.017483
H	-1.128783	0.841844	-3.018570
H	-1.519645	1.832711	-1.639130
H	1.332659	1.996861	-0.615534
H	0.891597	0.622990	-1.650709
H	-1.779421	-3.443786	0.867529
H	-3.289939	-1.319875	-2.501236
H	3.967527	-1.636405	-0.049073
H	4.338830	-0.383890	1.121406
H	3.644877	1.364476	-0.529794
H	3.258524	0.094827	-1.694009
H	-3.257552	-3.328182	-1.096976
H	5.664650	-0.657096	-1.622176
H	6.044927	0.572529	-0.439613
H	1.665244	-2.802680	2.423418
H	1.639318	-2.460594	0.694274
H	0.573625	-3.694010	1.367845
H	-3.544838	0.553880	-3.544481
H	-3.170055	2.253415	-3.346614
H	-3.981113	1.379427	-2.049011
H	-2.037162	0.423345	2.063307
H	-1.732321	2.016069	2.790481
H	6.796823	-1.211557	1.172524
H	7.705409	-1.277462	-0.333156
H	6.422308	-2.442462	-0.027343

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	1.787025
O2	C14	1.404363
O2	C10	1.396695
O3	C16	1.207597
N4	C16	1.369984
N4	C5	1.426579
N4	C10	1.434373
C5	C6	1.398921
C5	C7	1.403120
C6	C8	1.507668
C6	C11	1.392087
C7	C12	1.389144
C7	C9	1.508526
C8	C18	1.526741
C8	H23	1.088028
C8	H22	1.094227
C9	H25	1.089264
C9	H24	1.095754
C9	C19	1.523530
C10	H26	1.095306
C10	H27	1.098064
C11	H28	1.083545
C11	C15	1.380904
C12	C15	1.384756
C12	H29	1.081663
C13	C17	1.523913
C13	H31	1.093583
C13	C14	1.514717
C13	H30	1.094147
C14	H33	1.101571
C14	H32	1.100528
C15	H34	1.082197
C16	C20	1.520348
C17	H36	1.094022
C17	H35	1.094253
C17	C21	1.521754
C18	H38	1.088163
C18	H37	1.090090
C18	H39	1.090090
C19	H40	1.089776
C19	H41	1.089544
C19	H42	1.089530
C20	H44	1.086453
C20	H43	1.087127
C21	H47	1.091055
C21	H46	1.089853
C21	H45	1.091023

Total SCF energy

	Value	Units
Total Energy	-1328.97672693	Eh
Nuclear Repulsion	1941.96792357	Eh
Electronic Energy	-3270.94465050	Eh
One Electron Energy	-5675.05551742	Eh
Two Electron Energy	2404.11086692	Eh
Potential Energy	-2653.28830377	Eh
Kinetic Energy	1324.31157685	Eh
Virial Ratio	2.00352270
Dispersion correction	-0.025347402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.43000	-30.23453	0.19547
y	-16.21988	15.17679	-1.04308
z	-8.15442	7.51312	-0.64130
μ [Debye]			3.15172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97672693	Eh
Final Single Point Energy	-1329.00207433
Nuclear Repulsion	1941.96792357	Eh
Dispersion correction	-0.025347402	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License