butachlor_CONF320_gas

Title:	butachlor_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368876
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_CONF320_gas
Cl	-2.096025	3.089403	2.044416
O	2.061357	-0.327439	-0.325431
O	0.434386	1.711529	1.961215
N	-0.102350	-0.063824	0.655622
C	-1.105233	-0.789631	-0.052900
C	-1.814756	-1.792254	0.623627
C	-1.366759	-0.501896	-1.397760
C	-1.566900	-2.137444	2.069553
C	-0.632181	0.557888	-2.174431
C	1.230176	-0.639852	0.740430
C	-2.789926	-2.499953	-0.069029
C	-2.355302	-1.231875	-2.050524
C	3.656251	1.083799	-1.404475
C	2.637240	0.964013	-0.291291
C	-3.061285	-2.224714	-1.397220
C	-0.383099	1.105054	1.316619
C	4.817282	0.102742	-1.302982
C	-0.866922	-3.484596	2.243864
C	0.313688	-0.033925	-3.217725
C	-1.826491	1.578809	1.170069
C	5.856694	0.326170	-2.391907
H	-2.527332	-2.169159	2.590569
H	-0.982973	-1.361512	2.564610
H	-0.068067	1.209229	-1.508657
H	-1.366179	1.195772	-2.674646
H	1.116386	-1.723644	0.729239
H	1.669994	-0.338817	1.695975
H	-3.352556	-3.269601	0.446402
H	-2.575292	-1.010339	-3.088199
H	4.039854	2.108786	-1.383994
H	3.156233	0.968656	-2.371389
H	3.114627	1.138892	0.682164
H	1.872770	1.740621	-0.409491
H	-3.830100	-2.778214	-1.920091
H	5.289620	0.201091	-0.320532
H	4.439392	-0.919897	-1.357460
H	-1.448938	-4.295828	1.806363
H	-0.721875	-3.711343	3.299931
H	0.111796	-3.492999	1.764321
H	0.813733	0.758155	-3.775954
H	-0.221910	-0.656796	-3.934632
H	1.076004	-0.646397	-2.740747
H	-2.073492	1.739976	0.120841
H	-2.521107	0.828746	1.548918
H	6.676134	-0.388612	-2.315934
H	6.287020	1.327222	-2.331880
H	5.418392	0.218411	-3.385592

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	1.766076
O2	C10	1.387272
O2	C14	1.414445
O3	C16	1.204823
N4	C10	1.454175
N4	C5	1.426385
N4	C16	1.371865
C5	C7	1.399941
C5	C6	1.402271
C6	C11	1.389808
C6	C8	1.507080
C7	C12	1.391470
C7	C9	1.505312
C8	H23	1.090010
C8	H22	1.093112
C8	C18	1.528127
C9	H25	1.093556
C9	H24	1.088910
C9	C19	1.527538
C10	H27	1.094134
C10	H26	1.089807
C11	C15	1.383287
C11	H28	1.083780
C12	H29	1.083625
C12	C15	1.382370
C13	C14	1.513906
C13	H30	1.094609
C13	H31	1.094623
C13	C17	1.523406
C14	H32	1.098224
C14	H33	1.096132
C15	H34	1.082050
C16	C20	1.526205
C17	H36	1.091586
C17	H35	1.094524
C17	C21	1.521859
C18	H37	1.090067
C18	H38	1.089830
C18	H39	1.089918
C19	H42	1.088005
C19	H40	1.090438
C19	H41	1.090316
C20	H43	1.089892
C20	H44	1.090235
C21	H47	1.091389
C21	H46	1.091279
C21	H45	1.090031

Total SCF energy

	Value	Units
Total Energy	-1328.97841944	Eh
Nuclear Repulsion	1940.72364324	Eh
Electronic Energy	-3269.70206268	Eh
One Electron Energy	-5672.31269176	Eh
Two Electron Energy	2402.61062908	Eh
Potential Energy	-2653.29120372	Eh
Kinetic Energy	1324.31278429	Eh
Virial Ratio	2.00352306
Dispersion correction	-0.026309479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.04117	-25.48536	-0.44419
y	-16.76536	15.45281	-1.31256
z	-18.00380	17.20708	-0.79672
μ [Debye]			4.06280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97841944	Eh
Final Single Point Energy	-1329.00472891
Nuclear Repulsion	1940.72364324	Eh
Dispersion correction	-0.026309479	Eh

Report data

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