butachlor_CONF1293_gas

Title:	butachlor_CONF1293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368932
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_CONF1293_gas
Cl	-2.898229	0.899300	2.216325
O	2.180615	1.023338	-0.276844
O	-0.408385	3.026635	1.386477
N	0.067322	0.931739	0.645249
C	-0.337810	-0.246054	-0.050304
C	-0.495497	-1.439123	0.668141
C	-0.497866	-0.200954	-1.440878
C	-0.274851	-1.504357	2.159236
C	-0.317260	1.052184	-2.261360
C	1.475840	1.045231	0.926216
C	-0.827107	-2.590391	-0.037666
C	-0.836016	-1.377160	-2.102106
C	4.041839	0.186541	-1.514375
C	3.523867	0.625096	-0.159104
C	-0.997336	-2.562572	-1.410387
C	-0.778547	1.965713	0.942344
C	3.244759	-0.943062	-2.163415
C	-1.247545	-2.407377	2.908031
C	-1.605933	1.539985	-2.920991
C	-2.263432	1.698176	0.748246
C	3.084571	-2.181960	-1.293791
H	-0.338228	-0.504244	2.585564
H	0.748244	-1.848668	2.347219
H	0.417730	0.840922	-3.042619
H	0.119093	1.853267	-1.669671
H	1.781593	0.195838	1.554521
H	1.642035	1.965702	1.490694
H	-0.952532	-3.526149	0.490478
H	-0.957349	-1.362651	-3.178836
H	5.081494	-0.127310	-1.376618
H	4.070859	1.046525	-2.188624
H	3.614799	-0.204604	0.557268
H	4.144160	1.443361	0.231930
H	-1.251237	-3.470434	-1.941877
H	2.256068	-0.579082	-2.447344
H	3.745076	-1.217341	-3.095759
H	-2.278483	-2.117354	2.709364
H	-1.078410	-2.329987	3.981712
H	-1.135091	-3.458368	2.643013
H	-2.046803	0.779756	-3.565911
H	-1.411549	2.419988	-3.534014
H	-2.361693	1.817911	-2.186052
H	-2.773961	2.651689	0.643695
H	-2.500126	1.054929	-0.093665
H	4.046878	-2.548176	-0.929410
H	2.615402	-2.990034	-1.854486
H	2.446057	-1.992199	-0.429791

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	1.787855
O2	C14	1.405982
O2	C10	1.394468
O3	C16	1.208234
N4	C5	1.426577
N4	C10	1.440745
N4	C16	1.368525
C5	C7	1.400481
C5	C6	1.401586
C6	C11	1.390520
C6	C8	1.508743
C7	C12	1.391053
C7	C9	1.508696
C8	H23	1.095724
C8	H22	1.089035
C8	C18	1.523900
C9	H24	1.093255
C9	H25	1.087306
C9	C19	1.527659
C10	H27	1.092485
C10	H26	1.099873
C11	H28	1.081809
C11	C15	1.383515
C12	H29	1.083642
C12	C15	1.381919
C13	C14	1.515713
C13	H31	1.093173
C13	C17	1.527283
C13	H30	1.094697
C14	H33	1.098740
C14	H32	1.099936
C15	H34	1.082202
C16	C20	1.521228
C17	C21	1.522095
C17	H36	1.093074
C17	H35	1.091149
C18	H39	1.089708
C18	H37	1.089227
C18	H38	1.089673
C19	H41	1.089948
C19	H42	1.090207
C19	H40	1.090063
C20	H44	1.085636
C20	H43	1.086627
C21	H47	1.090965
C21	H45	1.092210
C21	H46	1.089716

Total SCF energy

	Value	Units
Total Energy	-1328.97261029	Eh
Nuclear Repulsion	2021.54884247	Eh
Electronic Energy	-3350.52145276	Eh
One Electron Energy	-5834.07596731	Eh
Two Electron Energy	2483.55451455	Eh
Potential Energy	-2653.28247296	Eh
Kinetic Energy	1324.30986267	Eh
Virial Ratio	2.00352089
Dispersion correction	-0.029568748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24144	-19.73713	0.50430
y	-13.27979	12.13853	-1.14126
z	-15.14994	14.36467	-0.78528
μ [Debye]			3.74727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97261029	Eh
Final Single Point Energy	-1329.00217904
Nuclear Repulsion	2021.54884247	Eh
Dispersion correction	-0.029568748	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License