butachlor_CONF961_gas

Title:	butachlor_CONF961_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368783
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_CONF961_gas
Cl	-2.103812	2.711922	0.378113
O	1.894968	0.138692	-0.218768
O	0.595530	1.597418	2.210573
N	-0.165313	-0.028059	0.833436
C	-1.251013	-0.677005	0.172954
C	-1.985056	-1.639998	0.880964
C	-1.558087	-0.361850	-1.154373
C	-1.654920	-2.037423	2.296186
C	-0.773074	0.619781	-1.981431
C	1.158214	-0.578702	0.721826
C	-3.046141	-2.270360	0.243970
C	-2.630904	-1.018649	-1.752251
C	3.973643	0.665837	-1.250881
C	3.270227	-0.144354	-0.181703
C	-3.372013	-1.960665	-1.065269
C	-0.323729	1.080873	1.621548
C	5.480685	0.440962	-1.241783
C	-0.783482	-3.291335	2.361862
C	0.092848	-0.078097	-3.028444
C	-1.732891	1.637458	1.753572
C	6.196562	1.226958	-2.330684
H	-2.586900	-2.228783	2.832909
H	-1.158348	-1.228530	2.833407
H	-0.143250	1.247218	-1.356851
H	-1.476035	1.290782	-2.480238
H	1.057951	-1.629444	0.423356
H	1.646053	-0.546025	1.704008
H	-3.626508	-3.008024	0.785670
H	-2.889153	-0.774637	-2.775887
H	3.755691	1.725990	-1.095474
H	3.564742	0.401844	-2.230821
H	3.456396	-1.217192	-0.347100
H	3.683597	0.099936	0.808258
H	-4.207398	-2.451632	-1.547073
H	5.885799	0.720547	-0.264794
H	5.694582	-0.625310	-1.363616
H	-1.265803	-4.131038	1.861424
H	-0.594342	-3.579456	3.396017
H	0.181658	-3.135217	1.880513
H	0.641210	0.655728	-3.619526
H	-0.505767	-0.678863	-3.714143
H	0.822355	-0.734296	-2.556564
H	-2.503541	0.870824	1.787234
H	-1.772197	2.237319	2.658967
H	6.025074	2.298857	-2.222662
H	5.845870	0.937161	-3.322322
H	7.273319	1.060940	-2.300370

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	1.784361
O2	C14	1.404573
O2	C10	1.393620
O3	C16	1.207811
N4	C10	1.437842
N4	C5	1.426924
N4	C16	1.369652
C5	C7	1.398361
C5	C6	1.402659
C6	C11	1.388891
C6	C8	1.506582
C7	C12	1.392760
C7	C9	1.504616
C8	H23	1.090641
C8	H22	1.092372
C8	C18	1.528402
C9	H25	1.092339
C9	H24	1.086488
C9	C19	1.527446
C10	H27	1.097149
C10	H26	1.096903
C11	C15	1.384272
C11	H28	1.083703
C12	H29	1.083543
C12	C15	1.381514
C13	H31	1.094155
C13	C17	1.523754
C13	H30	1.093425
C13	C14	1.514710
C14	H33	1.100261
C14	H32	1.101361
C15	H34	1.082151
C16	C20	1.520840
C17	H35	1.093980
C17	C21	1.521833
C17	H36	1.094318
C18	H37	1.090033
C18	H38	1.090075
C18	H39	1.089755
C19	H42	1.088783
C19	H40	1.090219
C19	H41	1.090616
C20	H44	1.086793
C20	H43	1.087549
C21	H45	1.090892
C21	H47	1.089902
C21	H46	1.091015

Total SCF energy

	Value	Units
Total Energy	-1328.97605793	Eh
Nuclear Repulsion	1944.94138807	Eh
Electronic Energy	-3273.91744600	Eh
One Electron Energy	-5681.09725785	Eh
Two Electron Energy	2407.17981185	Eh
Potential Energy	-2653.29384017	Eh
Kinetic Energy	1324.31778224	Eh
Virial Ratio	2.00351749
Dispersion correction	-0.025741040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.80730	-28.03338	-0.22608
y	-16.02859	14.60079	-1.42780
z	-10.02165	9.89695	-0.12470
μ [Debye]			3.68803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97605793	Eh
Final Single Point Energy	-1329.00179897
Nuclear Repulsion	1944.94138807	Eh
Dispersion correction	-0.025741040	Eh

Report data

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