butachlor_CONF1207_water

Title:	butachlor_CONF1207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368684
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_CONF1207_water
Cl	-2.865381	1.654404	2.184542
O	2.277678	0.481416	0.149660
O	0.150060	2.530049	1.518771
N	0.033380	0.419806	0.712983
C	-0.630505	-0.570340	-0.076286
C	-1.235258	-1.652340	0.578872
C	-0.607972	-0.471710	-1.473184
C	-1.276252	-1.761871	2.082769
C	-0.033278	0.703203	-2.222751
C	1.371464	0.111010	1.151985
C	-1.799954	-2.657171	-0.200379
C	-1.186708	-1.502100	-2.210413
C	4.474706	0.381208	-0.774586
C	3.620499	0.151682	0.454368
C	-1.770112	-2.588258	-1.583604
C	-0.488500	1.641505	0.978921
C	4.154956	-0.552447	-1.936855
C	-2.654167	-2.111115	2.633994
C	-1.104712	1.497343	-2.965812
C	-1.952744	1.857811	0.652672
C	4.993310	-0.250281	-3.169380
H	-0.944637	-0.830210	2.540014
H	-0.557303	-2.522691	2.401139
H	0.698512	0.331178	-2.944772
H	0.511783	1.373291	-1.562110
H	1.427127	-0.966181	1.344370
H	1.576658	0.627374	2.094798
H	-2.264378	-3.510306	0.277592
H	-1.172342	-1.450529	-3.292575
H	5.518777	0.246536	-0.478539
H	4.381265	1.424723	-1.091392
H	3.693528	-0.897279	0.772625
H	3.980823	0.765920	1.289238
H	-2.205162	-3.384503	-2.173611
H	4.323221	-1.585980	-1.620815
H	3.096206	-0.481988	-2.199219
H	-2.993867	-3.095549	2.313062
H	-3.399828	-1.379808	2.321681
H	-2.631377	-2.117495	3.724009
H	-1.846762	1.908916	-2.280665
H	-1.631418	0.880823	-3.694774
H	-0.654868	2.331232	-3.505584
H	-2.101765	2.878457	0.309321
H	-2.373994	1.167964	-0.070841
H	4.791945	0.753368	-3.547391
H	4.782782	-0.952972	-3.976306
H	6.061179	-0.310440	-2.951490

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	1.794688
O2	C14	1.415888
O2	C10	1.401100
O3	C16	1.220126
N4	C16	1.354854
N4	C10	1.441717
N4	C5	1.429713
C5	C7	1.400557
C5	C6	1.402028
C6	C8	1.508438
C6	C11	1.391330
C7	C12	1.392891
C7	C9	1.507496
C8	H23	1.094118
C8	C18	1.524621
C8	H22	1.089511
C9	H24	1.093267
C9	H25	1.087454
C9	C19	1.526686
C10	H26	1.095651
C10	H27	1.094364
C11	H28	1.082583
C11	C15	1.385262
C12	C15	1.383108
C12	H29	1.083485
C13	H31	1.094541
C13	C14	1.514160
C13	H30	1.093556
C13	C17	1.524736
C14	H32	1.098608
C14	H33	1.097328
C15	H34	1.082304
C16	C20	1.515664
C17	H35	1.093794
C17	H36	1.093047
C17	C21	1.520940
C18	H38	1.090119
C18	H39	1.090272
C18	H37	1.089726
C19	H42	1.090451
C19	H40	1.090622
C19	H41	1.090368
C20	H43	1.087113
C20	H44	1.084809
C21	H46	1.090517
C21	H47	1.091531
C21	H45	1.091216

Solvation input


CPCM Dielectric	-0.03300645Eh
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	-1328.98736580	Eh
Nuclear Repulsion	1955.13653557	Eh
Electronic Energy	-3284.12390137	Eh
One Electron Energy	-5701.83505852	Eh
Two Electron Energy	2417.71115714	Eh
Potential Energy	-2653.24810685	Eh
Kinetic Energy	1324.26074105	Eh
Virial Ratio	2.00356926
Dispersion correction	-0.025900671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.37526	-22.18781	0.18745
y	-11.20153	9.14510	-2.05643
z	-17.98700	16.87831	-1.10869
μ [Debye]			5.95738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9873658	Eh
Final Single Point Energy	-1329.01326648
CPCM Dielectric	-0.03300645	Eh
Nuclear Repulsion	1955.13653557	Eh
Dispersion correction	-0.025900671	Eh

Report data

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