butachlor_CONF1140_gas

Title:	butachlor_CONF1140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368947
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_CONF1140_gas
Cl	-3.151126	0.996894	1.933906
O	2.183489	0.856300	0.096931
O	-0.436045	2.935713	1.448145
N	-0.022213	0.811452	0.753602
C	-0.400824	-0.315895	-0.035178
C	-0.725781	-1.515934	0.611694
C	-0.356534	-0.226250	-1.432675
C	-0.744703	-1.632713	2.115611
C	0.002024	1.033669	-2.181513
C	1.344119	0.823517	1.209130
C	-1.003929	-2.630520	-0.172067
C	-0.653352	-1.365485	-2.173937
C	4.108765	0.020013	-1.013648
C	3.501316	0.419827	0.316601
C	-0.968201	-2.559490	-1.553136
C	-0.820855	1.906346	0.946495
C	3.436294	-1.194003	-1.645219
C	-1.919252	-2.432212	2.668662
C	-1.159849	1.607834	-2.991041
C	-2.283798	1.745366	0.561486
C	3.989097	-1.514183	-3.025818
H	-0.764268	-0.640199	2.563306
H	0.191576	-2.096289	2.444911
H	0.823500	0.796506	-2.863015
H	0.396701	1.795648	-1.514056
H	1.529028	-0.089197	1.794243
H	1.484451	1.687097	1.864081
H	-1.248756	-3.571615	0.302566
H	-0.614613	-1.316872	-3.255819
H	5.171645	-0.186634	-0.854703
H	4.064609	0.873505	-1.697259
H	3.514447	-0.443432	0.999919
H	4.100038	1.209471	0.790298
H	-1.181203	-3.439568	-2.145779
H	3.566934	-2.059652	-0.988345
H	2.359346	-1.028520	-1.710951
H	-1.885258	-3.482615	2.379796
H	-2.866356	-2.018903	2.324665
H	-1.915187	-2.400015	3.757952
H	-1.987564	1.920073	-2.352987
H	-1.556749	0.885191	-3.704476
H	-0.836947	2.483955	-3.553769
H	-2.709784	2.731897	0.398858
H	-2.456175	1.117350	-0.307503
H	3.508554	-2.395444	-3.451276
H	5.062834	-1.707782	-2.994644
H	3.826919	-0.685544	-3.717612

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	1.787737
O2	C14	1.405500
O2	C10	1.393773
O3	C16	1.208026
N4	C5	1.427036
N4	C10	1.440317
N4	C16	1.368879
C5	C7	1.401069
C5	C6	1.401476
C6	C8	1.508563
C6	C11	1.390665
C7	C9	1.508880
C7	C12	1.391196
C8	C18	1.524674
C8	H22	1.088989
C8	H23	1.095427
C9	H24	1.093396
C9	H25	1.087143
C9	C19	1.528054
C10	H26	1.099816
C10	H27	1.092897
C11	C15	1.383356
C11	H28	1.082070
C12	H29	1.083666
C12	C15	1.382090
C13	H31	1.094405
C13	C14	1.516050
C13	C17	1.524773
C13	H30	1.094386
C14	H33	1.098360
C14	H32	1.101050
C15	H34	1.082189
C16	C20	1.521298
C17	H35	1.094485
C17	H36	1.091569
C17	C21	1.521236
C18	H39	1.089773
C18	H38	1.089112
C18	H37	1.089929
C19	H41	1.090290
C19	H42	1.090191
C19	H40	1.090742
C20	H43	1.086810
C20	H44	1.085937
C21	H47	1.091569
C21	H46	1.091496
C21	H45	1.090210

Total SCF energy

	Value	Units
Total Energy	-1328.97351280	Eh
Nuclear Repulsion	1996.80834753	Eh
Electronic Energy	-3325.78186033	Eh
One Electron Energy	-5784.60302769	Eh
Two Electron Energy	2458.82116736	Eh
Potential Energy	-2653.27951279	Eh
Kinetic Energy	1324.30599999	Eh
Virial Ratio	2.00352450
Dispersion correction	-0.027844825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.63313	-22.09218	0.54096
y	-12.68012	11.50263	-1.17749
z	-16.70297	15.99902	-0.70396
μ [Debye]			3.74833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9735128	Eh
Final Single Point Energy	-1329.00135763
Nuclear Repulsion	1996.80834753	Eh
Dispersion correction	-0.027844825	Eh

Report data

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