butachlor_CONF1191_water

Title:	butachlor_CONF1191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368686
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_CONF1191_water
Cl	-1.797101	1.512398	2.816247
O	1.919947	0.284697	-0.163844
O	0.108465	2.726873	0.571881
N	-0.345787	0.729553	-0.380871
C	-1.212228	-0.395284	-0.552524
C	-1.209986	-1.435306	0.382484
C	-2.031285	-0.427981	-1.688107
C	-0.281108	-1.494714	1.565787
C	-2.051033	0.680836	-2.705951
C	0.928036	0.715098	-1.055766
C	-2.089280	-2.497538	0.179190
C	-2.884124	-1.512566	-1.856992
C	4.192007	-0.353045	0.216123
C	3.202692	0.242493	-0.761864
C	-2.922435	-2.537249	-0.924576
C	-0.659117	1.794620	0.395256
C	5.603770	-0.377014	-0.355818
C	0.802015	-2.554820	1.380024
C	-3.183584	1.674007	-2.462494
C	-2.020683	1.805720	1.063067
C	6.603654	-1.022494	0.590564
H	-0.863102	-1.732679	2.458410
H	0.183917	-0.530455	1.757465
H	-2.174744	0.238089	-3.696107
H	-1.101569	1.215930	-2.730334
H	1.154321	1.713578	-1.444815
H	0.849570	0.033363	-1.908635
H	-2.113788	-3.305958	0.900435
H	-3.526782	-1.549850	-2.728554
H	3.881771	-1.371050	0.472665
H	4.183747	0.225269	1.145047
H	3.517040	1.254052	-1.053263
H	3.174823	-0.359796	-1.679984
H	-3.599459	-3.370284	-1.062588
H	5.603505	-0.914893	-1.308335
H	5.921251	0.644596	-0.583194
H	1.492720	-2.551241	2.223932
H	1.381263	-2.379665	0.473593
H	0.371969	-3.554448	1.309162
H	-3.074185	2.186339	-1.506226
H	-4.153491	1.175519	-2.463901
H	-3.199022	2.435708	-3.242514
H	-2.452865	2.797928	0.949545
H	-2.723075	1.067370	0.691346
H	6.338344	-2.060585	0.798412
H	6.642947	-0.496181	1.545971
H	7.610279	-1.018086	0.171423

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	1.791554
O2	C14	1.415925
O2	C10	1.401662
O3	C16	1.220440
N4	C16	1.354591
N4	C5	1.430190
N4	C10	1.441637
C5	C6	1.398532
C5	C7	1.400526
C6	C8	1.505506
C6	C11	1.393852
C7	C9	1.505281
C7	C12	1.390029
C8	C18	1.526921
C8	H23	1.087559
C8	H22	1.091843
C9	C19	1.525887
C9	H25	1.090139
C9	H24	1.091668
C10	H26	1.095229
C10	H27	1.094671
C11	C15	1.383482
C11	H28	1.083669
C12	C15	1.385945
C12	H29	1.083522
C13	C17	1.523406
C13	C14	1.513231
C13	H31	1.094265
C13	H30	1.094712
C14	H32	1.098626
C14	H33	1.098396
C15	H34	1.082292
C16	C20	1.516561
C17	H36	1.093701
C17	H35	1.093893
C17	C21	1.520543
C18	H37	1.090535
C18	H39	1.090512
C18	H38	1.089874
C19	H40	1.090367
C19	H42	1.090348
C19	H41	1.090510
C20	H43	1.088184
C20	H44	1.084754
C21	H45	1.091432
C21	H47	1.090409
C21	H46	1.091491

Solvation input


CPCM Dielectric	-0.03570818Eh
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	-1328.98922838	Eh
Nuclear Repulsion	1936.68513229	Eh
Electronic Energy	-3265.67436067	Eh
One Electron Energy	-5665.09555603	Eh
Two Electron Energy	2399.42119536	Eh
Potential Energy	-2653.26300829	Eh
Kinetic Energy	1324.27377991	Eh
Virial Ratio	2.00356078
Dispersion correction	-0.025605876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.55559	-25.28328	-0.72769
y	-12.24647	10.72459	-1.52188
z	-14.47161	12.21594	-2.25568
μ [Debye]			7.15946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98922838	Eh
Final Single Point Energy	-1329.01483426
CPCM Dielectric	-0.03570818	Eh
Nuclear Repulsion	1936.68513229	Eh
Dispersion correction	-0.025605876	Eh

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