butachlor_CONF917_water

Title:	butachlor_CONF917_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368604
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_CONF917_water
Cl	-3.307525	1.738390	0.712198
O	2.240074	0.526929	0.427723
O	-0.431770	2.620550	2.195946
N	-0.006236	1.007138	0.657687
C	-0.412387	-0.174990	-0.037444
C	-0.208754	-1.426663	0.559895
C	-0.954495	-0.054842	-1.322002
C	0.372036	-1.601386	1.940584
C	-1.129269	1.263689	-2.027542
C	1.291426	1.545763	0.297487
C	-0.564021	-2.563077	-0.160569
C	-1.310999	-1.218494	-1.999027
C	4.119779	-0.652292	-0.473431
C	3.355552	0.654870	-0.436953
C	-1.115333	-2.463312	-1.427480
C	-0.772320	1.613116	1.593071
C	3.301109	-1.867753	-0.907048
C	-0.563744	-2.329113	2.901157
C	-0.156995	1.422100	-3.194553
C	-2.138713	1.012290	1.861641
C	2.574963	-1.694348	-2.232440
H	0.648807	-0.643035	2.375583
H	1.301299	-2.171397	1.852229
H	-1.014328	2.099788	-1.338649
H	-2.151548	1.323966	-2.407141
H	1.515937	2.394597	0.945751
H	1.259422	1.910963	-0.735755
H	-0.403009	-3.541014	0.277107
H	-1.742191	-1.141984	-2.990252
H	4.567698	-0.844874	0.505177
H	4.954295	-0.507075	-1.165556
H	4.015657	1.462803	-0.098228
H	3.018234	0.925536	-1.445696
H	-1.389269	-3.358627	-1.970534
H	3.979068	-2.722022	-0.978275
H	2.580480	-2.130940	-0.128790
H	-0.099620	-2.419456	3.883730
H	-0.798662	-3.336944	2.558080
H	-1.504942	-1.793218	3.029010
H	-0.300037	2.385432	-3.685204
H	-0.302922	0.644291	-3.944868
H	0.881955	1.369314	-2.864637
H	-2.194302	-0.064722	1.743990
H	-2.451947	1.280474	2.867187
H	2.084800	-2.620965	-2.533936
H	3.265084	-1.414849	-3.031480
H	1.803910	-0.923466	-2.182527

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	1.792920
O2	C10	1.398184
O2	C14	1.417154
O3	C16	1.222438
N4	C10	1.450444
N4	C16	1.352419
N4	C5	1.430242
C5	C6	1.401772
C5	C7	1.399431
C6	C11	1.391661
C6	C8	1.508028
C7	C9	1.505608
C7	C12	1.392675
C8	H23	1.093732
C8	H22	1.088238
C8	C18	1.525769
C9	C19	1.527195
C9	H24	1.089425
C9	H25	1.092146
C10	H26	1.091408
C10	H27	1.096350
C11	C15	1.385266
C11	H28	1.083442
C12	C15	1.383663
C12	H29	1.083655
C13	C14	1.514611
C13	H31	1.093866
C13	C17	1.528264
C13	H30	1.093340
C14	H32	1.096918
C14	H33	1.097545
C15	H34	1.082376
C16	C20	1.516625
C17	H36	1.092822
C17	C21	1.521191
C17	H35	1.092921
C18	H39	1.090589
C18	H38	1.090235
C18	H37	1.090423
C19	H42	1.091351
C19	H40	1.090508
C19	H41	1.090529
C20	H43	1.084844
C20	H44	1.086812
C21	H46	1.092177
C21	H47	1.091455
C21	H45	1.090770

Solvation input


CPCM Dielectric	-0.03149414Eh
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	-1328.98460792	Eh
Nuclear Repulsion	2033.55844752	Eh
Electronic Energy	-3362.54305544	Eh
One Electron Energy	-5858.54427871	Eh
Two Electron Energy	2496.00122327	Eh
Potential Energy	-2653.24407888	Eh
Kinetic Energy	1324.25947096	Eh
Virial Ratio	2.00356814
Dispersion correction	-0.030688015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.54123	-23.76170	0.77954
y	-15.97670	14.34855	-1.62815
z	-11.96833	10.67245	-1.29588
μ [Debye]			5.64820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98460792	Eh
Final Single Point Energy	-1329.01529594
CPCM Dielectric	-0.03149414	Eh
Nuclear Repulsion	2033.55844752	Eh
Dispersion correction	-0.030688015	Eh

Report data

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