butachlor_CONF52_gas

Title:	butachlor_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368830
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_CONF52_gas
Cl	-1.678457	2.738790	0.735307
O	2.117367	-0.330099	-0.295639
O	0.626011	1.155576	2.499843
N	0.020217	-0.275449	0.846476
C	-1.020010	-0.890258	0.086809
C	-1.688694	-1.987156	0.650046
C	-1.342582	-0.422704	-1.190791
C	-1.365060	-2.530079	2.019446
C	-0.607832	0.691346	-1.885970
C	1.357520	-0.843487	0.743955
C	-2.714039	-2.585130	-0.071093
C	-2.388111	-1.043691	-1.870826
C	3.539007	1.329958	-1.252798
C	2.669624	0.952723	-0.071667
C	-3.072308	-2.110543	-1.321115
C	-0.222008	0.716537	1.757406
C	4.715382	0.393557	-1.500361
C	-2.348241	-2.065928	3.093014
C	0.246763	0.178568	-3.042725
C	-1.628864	1.296984	1.789720
C	5.584381	0.854916	-2.661874
H	-0.351862	-2.267517	2.324446
H	-1.388581	-3.621333	1.970299
H	0.015878	1.243812	-1.187921
H	-1.340773	1.408709	-2.262508
H	1.244795	-1.908847	0.541267
H	1.856182	-0.715313	1.709518
H	-3.237254	-3.433051	0.355238
H	-2.663527	-0.678681	-2.853178
H	3.910712	2.343448	-1.071484
H	2.919865	1.392854	-2.153224
H	3.260023	0.953298	0.854776
H	1.882550	1.705186	0.054827
H	-3.880080	-2.577886	-1.868839
H	5.322865	0.327017	-0.592343
H	4.347750	-0.615680	-1.694894
H	-3.374889	-2.318522	2.826959
H	-2.304909	-0.987474	3.246106
H	-2.124899	-2.537405	4.050032
H	0.736880	1.008986	-3.552560
H	-0.352391	-0.353700	-3.782563
H	1.019044	-0.498169	-2.682825
H	-2.408529	0.620581	1.451809
H	-1.838307	1.626161	2.804691
H	5.997886	1.848576	-2.480704
H	5.011221	0.904295	-3.589337
H	6.421128	0.176859	-2.830159

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	1.786911
O2	C10	1.386250
O2	C14	1.414491
O3	C16	1.209588
N4	C16	1.368394
N4	C10	1.456557
N4	C5	1.427290
C5	C7	1.398185
C5	C6	1.402697
C6	C11	1.388865
C6	C8	1.508231
C7	C12	1.393271
C7	C9	1.504739
C8	H23	1.092613
C8	H22	1.090199
C8	C18	1.527949
C9	H25	1.092517
C9	C19	1.526878
C9	H24	1.086971
C10	H27	1.094260
C10	H26	1.090312
C11	C15	1.384249
C11	H28	1.083735
C12	H29	1.083560
C12	C15	1.381478
C13	H31	1.094559
C13	C14	1.514333
C13	H30	1.094624
C13	C17	1.523809
C14	H32	1.098575
C14	H33	1.096215
C15	H34	1.082084
C16	C20	1.522237
C17	C21	1.522210
C17	H35	1.094514
C17	H36	1.091584
C18	H39	1.089980
C18	H37	1.090227
C18	H38	1.090127
C19	H42	1.088080
C19	H40	1.090752
C19	H41	1.090713
C20	H44	1.087378
C20	H43	1.086086
C21	H45	1.091407
C21	H46	1.091393
C21	H47	1.090058

Total SCF energy

	Value	Units
Total Energy	-1328.97799035	Eh
Nuclear Repulsion	1975.62763449	Eh
Electronic Energy	-3304.60562484	Eh
One Electron Energy	-5742.29066771	Eh
Two Electron Energy	2437.68504288	Eh
Potential Energy	-2653.28287429	Eh
Kinetic Energy	1324.30488394	Eh
Virial Ratio	2.00352872
Dispersion correction	-0.027804273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.81388	-20.44692	-0.63304
y	-10.37993	9.34018	-1.03975
z	-11.15502	10.92053	-0.23449
μ [Debye]			3.15102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97799035	Eh
Final Single Point Energy	-1329.00579462
Nuclear Repulsion	1975.62763449	Eh
Dispersion correction	-0.027804273	Eh

Report data

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