butachlor_CONF34_water

Title:	butachlor_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368654
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_CONF34_water
Cl	-2.504993	1.390515	2.453986
O	2.112291	-0.218299	-0.541803
O	0.732701	2.095617	1.695938
N	0.044905	0.260271	0.557598
C	-1.012760	-0.476391	-0.063319
C	-1.649450	-1.483531	0.675641
C	-1.382383	-0.198623	-1.385667
C	-1.270199	-1.837964	2.090009
C	-0.725404	0.858411	-2.233986
C	1.355675	-0.371001	0.620514
C	-2.676497	-2.199730	0.068564
C	-2.419548	-0.936904	-1.949856
C	3.668735	0.995237	-1.894410
C	2.717971	1.054246	-0.716323
C	-3.063621	-1.929824	-1.232933
C	-0.153965	1.471341	1.133999
C	4.807725	-0.011779	-1.761010
C	-0.642531	-3.225362	2.198125
C	0.102268	0.258727	-3.367482
C	-1.555761	2.050709	1.085574
C	5.726122	0.254768	-0.577177
H	-2.170455	-1.807102	2.707586
H	-0.591314	-1.098882	2.513910
H	-0.098801	1.516906	-1.634477
H	-1.504860	1.493358	-2.662171
H	1.206400	-1.442125	0.745500
H	1.885962	0.005677	1.498203
H	-3.186227	-2.972298	0.632007
H	-2.726883	-0.721688	-2.966455
H	4.084437	1.999753	-2.018118
H	3.100042	0.789749	-2.805957
H	3.249320	1.343797	0.198458
H	1.961906	1.824282	-0.906322
H	-3.872501	-2.488508	-1.685737
H	4.407204	-1.026564	-1.695858
H	5.394967	0.016328	-2.682196
H	0.269842	-3.301880	1.605615
H	-1.326034	-4.002427	1.854570
H	-0.385123	-3.447617	3.234089
H	-0.518766	-0.326881	-4.046418
H	0.883868	-0.395749	-2.984396
H	0.578650	1.045753	-3.952953
H	-1.492778	3.127348	1.218438
H	-2.100303	1.836905	0.170828
H	6.572723	-0.432791	-0.574751
H	5.212330	0.135077	0.377904
H	6.127607	1.269912	-0.609477

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	1.791493
O2	C10	1.395266
O2	C14	1.420097
O3	C16	1.221340
N4	C10	1.456221
N4	C5	1.430687
N4	C16	1.355905
C5	C7	1.400850
C5	C6	1.402058
C6	C11	1.391513
C6	C8	1.506616
C7	C12	1.392508
C7	C9	1.506183
C8	C18	1.526607
C8	H22	1.092161
C8	H23	1.089412
C9	H24	1.088879
C9	H25	1.092727
C9	C19	1.526262
C10	H27	1.092442
C10	H26	1.088674
C11	C15	1.384416
C11	H28	1.083584
C12	H29	1.083626
C12	C15	1.383726
C13	H31	1.093872
C13	H30	1.094150
C13	C14	1.515032
C13	C17	1.526163
C14	H33	1.095760
C14	H32	1.096812
C15	H34	1.082334
C16	C20	1.517578
C17	C21	1.521828
C17	H36	1.092807
C17	H35	1.092909
C18	H38	1.090429
C18	H39	1.090357
C18	H37	1.090572
C19	H42	1.090471
C19	H41	1.089033
C19	H40	1.090676
C20	H43	1.086633
C20	H44	1.085817
C21	H47	1.092131
C21	H45	1.090631
C21	H46	1.091095

Solvation input


CPCM Dielectric	-0.02938114Eh
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	-1328.98860377	Eh
Nuclear Repulsion	1976.63377101	Eh
Electronic Energy	-3305.62237477	Eh
One Electron Energy	-5744.68718434	Eh
Two Electron Energy	2439.06480957	Eh
Potential Energy	-2653.24323561	Eh
Kinetic Energy	1324.25463185	Eh
Virial Ratio	2.00357482
Dispersion correction	-0.027594663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.49433	-27.11419	-0.61987
y	-8.98356	8.41784	-0.56572
z	-17.65386	16.33883	-1.31504
μ [Debye]			3.96521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98860377	Eh
Final Single Point Energy	-1329.01619843
CPCM Dielectric	-0.02938114	Eh
Nuclear Repulsion	1976.63377101	Eh
Dispersion correction	-0.027594663	Eh

Report data

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