butachlor_CONF422_gas

Title:	butachlor_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368848
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_CONF422_gas
Cl	-3.105438	1.297050	2.001182
O	2.122073	0.374065	-0.101868
O	-0.135738	2.912171	1.501209
N	-0.065444	0.788209	0.698599
C	-0.701062	-0.275850	-0.002054
C	-1.183246	-1.374729	0.718299
C	-0.775384	-0.232136	-1.401788
C	-1.065273	-1.490239	2.214885
C	-0.248318	0.917920	-2.224098
C	1.342281	0.618746	1.022650
C	-1.768911	-2.421758	0.015320
C	-1.361602	-1.306267	-2.062647
C	3.482796	-1.014077	-1.474809
C	2.485029	-0.971423	-0.336861
C	-1.858592	-2.392185	-1.364089
C	-0.690799	1.968763	0.987219
C	4.782824	-0.271783	-1.189783
C	-0.068001	-2.567885	2.637446
C	-1.333108	1.644920	-3.016515
C	-2.177142	2.044421	0.670406
C	5.768430	-0.364885	-2.345282
H	-2.048771	-1.729426	2.625482
H	-0.788789	-0.534762	2.657525
H	0.495148	0.525201	-2.923146
H	0.290752	1.629258	-1.603183
H	1.444719	-0.194298	1.752147
H	1.676954	1.543835	1.487627
H	-2.160994	-3.271306	0.561853
H	-1.421651	-1.293830	-3.144414
H	3.014280	-0.613144	-2.379322
H	3.698260	-2.066111	-1.686109
H	1.610067	-1.584123	-0.584523
H	2.938436	-1.404414	0.567458
H	-2.313981	-3.217012	-1.896414
H	4.566429	0.775670	-0.973400
H	5.240973	-0.682533	-0.284438
H	-0.360312	-3.552425	2.271811
H	0.001391	-2.625461	3.723765
H	0.931323	-2.364622	2.250419
H	-2.084178	2.090971	-2.364023
H	-1.855690	0.977990	-3.702189
H	-0.897852	2.449601	-3.608942
H	-2.459437	3.092486	0.617492
H	-2.464989	1.537227	-0.245676
H	6.691785	0.171570	-2.126610
H	5.349190	0.062999	-3.257508
H	6.033491	-1.401295	-2.562075

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	1.786410
O2	C10	1.390139
O2	C14	1.413257
O3	C16	1.209255
N4	C10	1.454447
N4	C5	1.423779
N4	C16	1.366777
C5	C7	1.402387
C5	C6	1.399623
C6	C8	1.505666
C6	C11	1.390486
C7	C9	1.508848
C7	C12	1.390735
C8	H23	1.088719
C8	H22	1.092277
C8	C18	1.527884
C9	C19	1.527489
C9	H25	1.087260
C9	H24	1.093452
C10	H26	1.097133
C10	H27	1.088117
C11	H28	1.083586
C11	C15	1.382637
C12	H29	1.083504
C12	C15	1.383546
C13	C14	1.514029
C13	H31	1.094462
C13	H30	1.094714
C13	C17	1.523914
C14	H33	1.100387
C14	H32	1.096493
C15	H34	1.082168
C16	C20	1.521614
C17	C21	1.521600
C17	H35	1.091241
C17	H36	1.094653
C18	H39	1.090759
C18	H38	1.090055
C18	H37	1.090162
C19	H42	1.089922
C19	H40	1.090327
C19	H41	1.089971
C20	H43	1.086706
C20	H44	1.085959
C21	H45	1.090039
C21	H46	1.091331
C21	H47	1.091514

Total SCF energy

	Value	Units
Total Energy	-1328.97378618	Eh
Nuclear Repulsion	1981.57156747	Eh
Electronic Energy	-3310.54535365	Eh
One Electron Energy	-5753.99863360	Eh
Two Electron Energy	2443.45327995	Eh
Potential Energy	-2653.29228284	Eh
Kinetic Energy	1324.31849665	Eh
Virial Ratio	2.00351523
Dispersion correction	-0.027616049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.64422	-27.57860	0.06561
y	-13.22773	11.82414	-1.40359
z	-16.73980	15.88182	-0.85797
μ [Debye]			4.18471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97378618	Eh
Final Single Point Energy	-1329.00140223
Nuclear Repulsion	1981.57156747	Eh
Dispersion correction	-0.027616049	Eh

Report data

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