butachlor_CONF394_water

Title:	butachlor_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368647
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_CONF394_water
Cl	-2.733947	1.341569	2.125817
O	2.288467	-0.275147	-0.109111
O	0.563218	2.116497	1.866039
N	0.114204	0.209367	0.725388
C	-0.788140	-0.598535	-0.034144
C	-1.474041	-1.626549	0.632420
C	-0.908701	-0.405063	-1.415434
C	-1.297963	-1.871756	2.110632
C	-0.187727	0.689585	-2.161286
C	1.424267	-0.370688	0.983775
C	-2.296800	-2.458380	-0.119539
C	-1.739521	-1.268279	-2.126851
C	3.850785	0.935580	-1.459144
C	2.926427	0.984548	-0.262490
C	-2.425512	-2.284892	-1.488024
C	-0.203038	1.437973	1.199295
C	4.992572	-0.066523	-1.344375
C	-2.554375	-2.335175	2.835930
C	-1.109840	1.547222	-3.021785
C	-1.592154	1.965865	0.895404
C	5.922882	-0.010876	-2.546566
H	-0.926732	-0.971840	2.599265
H	-0.512107	-2.622575	2.244614
H	0.578485	0.236315	-2.796666
H	0.344358	1.342561	-1.472526
H	1.289461	-1.434381	1.177328
H	1.847107	0.087870	1.880469
H	-2.839836	-3.259865	0.363757
H	-1.843520	-1.146918	-3.197791
H	4.263978	1.940801	-1.583805
H	3.265967	0.735201	-2.363219
H	3.490831	1.228253	0.647167
H	2.190394	1.782076	-0.411453
H	-3.063410	-2.948159	-2.057875
H	5.560409	0.136669	-0.431383
H	4.596678	-1.079395	-1.239789
H	-2.888800	-3.319941	2.510407
H	-3.377860	-1.635532	2.690403
H	-2.360311	-2.401929	3.906559
H	-1.888487	2.018347	-2.420198
H	-1.598362	0.971537	-3.807634
H	-0.540221	2.340073	-3.507049
H	-1.579362	3.049046	0.980718
H	-1.972305	1.690302	-0.084190
H	5.387119	-0.233772	-3.471289
H	6.736978	-0.731176	-2.457900
H	6.369534	0.979019	-2.657845

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	1.790908
O2	C10	1.396556
O2	C14	1.420334
O3	C16	1.221512
N4	C10	1.455848
N4	C16	1.354512
N4	C5	1.429622
C5	C7	1.399974
C5	C6	1.404130
C6	C8	1.508722
C6	C11	1.390797
C7	C12	1.393384
C7	C9	1.508096
C8	H23	1.095103
C8	C18	1.522953
C8	H22	1.089231
C9	H24	1.093729
C9	H25	1.088064
C9	C19	1.525219
C10	H27	1.092305
C10	H26	1.089531
C11	C15	1.385430
C11	H28	1.082054
C12	H29	1.082800
C12	C15	1.382818
C13	C14	1.512883
C13	H31	1.095224
C13	H30	1.093955
C13	C17	1.523503
C14	H33	1.095438
C14	H32	1.097916
C15	H34	1.082390
C16	C20	1.516794
C17	H35	1.094203
C17	H36	1.092511
C17	C21	1.521130
C18	H39	1.090121
C18	H38	1.090324
C18	H37	1.089757
C19	H42	1.090211
C19	H40	1.090943
C19	H41	1.089782
C20	H44	1.086303
C20	H43	1.086611
C21	H45	1.091713
C21	H46	1.090617
C21	H47	1.091684

Solvation input


CPCM Dielectric	-0.03043495Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.98839244	Eh
Nuclear Repulsion	1961.92542219	Eh
Electronic Energy	-3290.91381463	Eh
One Electron Energy	-5715.21074777	Eh
Two Electron Energy	2424.29693314	Eh
Potential Energy	-2653.24476907	Eh
Kinetic Energy	1324.25637663	Eh
Virial Ratio	2.00357334
Dispersion correction	-0.026544818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.86287	-23.10941	-0.24654
y	-5.39539	4.75514	-0.64024
z	-17.64377	16.28653	-1.35724
μ [Debye]			3.86554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98839244	Eh
Final Single Point Energy	-1329.01493726
CPCM Dielectric	-0.03043495	Eh
Nuclear Repulsion	1961.92542219	Eh
Dispersion correction	-0.026544818	Eh

Report data

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