butachlor_CONF441_water

Title:	butachlor_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368640
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_CONF441_water
Cl	-1.225622	2.941937	2.379621
O	1.884412	-0.473259	-1.279201
O	0.626322	2.387293	0.251875
N	-0.200778	0.422730	-0.518001
C	-1.226370	-0.571093	-0.451297
C	-1.073298	-1.682873	0.385001
C	-2.372350	-0.403254	-1.242165
C	0.137842	-1.912378	1.248818
C	-2.567680	0.768654	-2.167237
C	0.777130	0.319670	-1.588641
C	-2.098440	-2.625114	0.422081
C	-3.370195	-1.369401	-1.174157
C	4.050573	-0.773361	-0.312433
C	2.842744	0.134063	-0.425064
C	-3.237760	-2.472743	-0.347816
C	-0.200450	1.496891	0.312757
C	5.187316	-0.130625	0.477975
C	0.959663	-3.114885	0.791523
C	-2.444936	0.374835	-3.637328
C	-1.325157	1.508732	1.336020
C	4.831843	0.211773	1.918595
H	-0.195793	-2.082002	2.275764
H	0.770608	-1.026554	1.280735
H	-1.860198	1.568183	-1.948035
H	-3.562577	1.185685	-1.995320
H	1.079003	1.326860	-1.887913
H	0.288687	-0.158136	-2.436413
H	-2.000729	-3.484804	1.074168
H	-4.266140	-1.246496	-1.770971
H	4.408650	-1.021175	-1.315477
H	3.760435	-1.714864	0.165112
H	2.414288	0.312414	0.566416
H	3.142158	1.108690	-0.833229
H	-4.027929	-3.210604	-0.298543
H	6.039538	-0.813819	0.472821
H	5.521239	0.773367	-0.039716
H	1.304227	-2.995060	-0.235279
H	0.378224	-4.036650	0.841046
H	1.836305	-3.244114	1.427251
H	-1.459253	-0.033837	-3.861726
H	-2.599378	1.241837	-4.280246
H	-3.185779	-0.376732	-3.911560
H	-2.297323	1.517064	0.843532
H	-1.280893	0.626825	1.973870
H	4.073543	0.993181	1.981309
H	5.707013	0.569707	2.461888
H	4.449303	-0.661561	2.450542

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	1.775693
O2	C14	1.420137
O2	C10	1.396626
O3	C16	1.216583
N4	C16	1.357933
N4	C5	1.429676
N4	C10	1.453683
C5	C7	1.402467
C5	C6	1.399600
C6	C8	1.505228
C6	C11	1.392878
C7	C12	1.390597
C7	C9	1.505749
C8	C18	1.526608
C8	H23	1.089080
C8	H22	1.093025
C9	H24	1.089875
C9	C19	1.526868
C9	H25	1.092378
C10	H27	1.088849
C10	H26	1.093217
C11	C15	1.383477
C11	H28	1.083435
C12	C15	1.384826
C12	H29	1.083517
C13	H31	1.094832
C13	H30	1.093494
C13	C14	1.514911
C13	C17	1.526447
C14	H33	1.098246
C14	H32	1.094722
C15	H34	1.082236
C16	C20	1.520583
C17	C21	1.522821
C17	H36	1.093942
C17	H35	1.092274
C18	H39	1.090574
C18	H38	1.090951
C18	H37	1.089681
C19	H40	1.090384
C19	H41	1.090362
C19	H42	1.090369
C20	H44	1.089299
C20	H43	1.089826
C21	H46	1.090507
C21	H45	1.090665
C21	H47	1.091795

Solvation input


CPCM Dielectric	-0.03289120Eh
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	-1328.99038353	Eh
Nuclear Repulsion	1952.70886291	Eh
Electronic Energy	-3281.69924644	Eh
One Electron Energy	-5696.43290320	Eh
Two Electron Energy	2414.73365677	Eh
Potential Energy	-2653.25098979	Eh
Kinetic Energy	1324.26060627	Eh
Virial Ratio	2.00357164
Dispersion correction	-0.026595393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.05817	-20.19110	-1.13293
y	-18.09054	16.31530	-1.77524
z	-9.78864	9.16963	-0.61901
μ [Debye]			5.57934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99038353	Eh
Final Single Point Energy	-1329.01697892
CPCM Dielectric	-0.0328912	Eh
Nuclear Repulsion	1952.70886291	Eh
Dispersion correction	-0.026595393	Eh

Report data

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