butachlor_CONF343_water

Title:	butachlor_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368653
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_CONF343_water
Cl	-1.517772	2.871138	2.460778
O	1.874803	-0.302730	-1.176539
O	0.447983	2.430260	0.417043
N	-0.274513	0.462487	-0.444901
C	-1.263342	-0.570340	-0.449699
C	-1.094067	-1.707380	0.348884
C	-2.389504	-0.414994	-1.270985
C	0.093369	-1.920724	1.248850
C	-2.603579	0.786247	-2.153833
C	0.734823	0.441040	-1.491132
C	-2.080841	-2.689960	0.313057
C	-3.350194	-1.420559	-1.274359
C	4.046719	-0.495858	-0.184260
C	2.775779	0.320931	-0.274659
C	-3.200028	-2.551041	-0.488602
C	-0.347376	1.509646	0.417345
C	5.048184	0.152274	0.764478
C	0.998336	-3.051015	0.764898
C	-2.418215	0.460763	-3.634051
C	-1.516414	1.456233	1.387535
C	6.325778	-0.657581	0.916653
H	-0.270829	-2.165825	2.249410
H	0.673222	-1.004878	1.355990
H	-1.937576	1.603874	-1.878691
H	-3.619734	1.155174	-1.997846
H	0.992124	1.470013	-1.755653
H	0.293057	-0.036163	-2.364290
H	-1.970342	-3.570210	0.935239
H	-4.231096	-1.307105	-1.895139
H	4.493697	-0.597936	-1.177622
H	3.810665	-1.505822	0.165991
H	2.330908	0.408994	0.723219
H	3.007139	1.336537	-0.620354
H	-3.961280	-3.320495	-0.494952
H	5.291964	1.155410	0.402937
H	4.583864	0.288081	1.745678
H	1.372737	-2.860692	-0.240118
H	0.468810	-4.004247	0.746011
H	1.857095	-3.165175	1.427181
H	-2.587782	1.347506	-4.245476
H	-3.118805	-0.307254	-3.963393
H	-1.410111	0.101212	-3.842475
H	-2.465264	1.439228	0.852365
H	-1.466130	0.562790	2.008660
H	6.119732	-1.650451	1.320124
H	7.028422	-0.168280	1.592100
H	6.829441	-0.790397	-0.042481

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	1.775897
O2	C14	1.419189
O2	C10	1.397039
O3	C16	1.216604
N4	C16	1.358425
N4	C5	1.429873
N4	C10	1.453898
C5	C6	1.399732
C5	C7	1.402456
C6	C8	1.505144
C6	C11	1.393008
C7	C12	1.390718
C7	C9	1.506064
C8	H23	1.089258
C8	C18	1.526674
C8	H22	1.092628
C9	H25	1.092250
C9	H24	1.089852
C9	C19	1.526874
C10	H26	1.093143
C10	H27	1.088708
C11	C15	1.383667
C11	H28	1.083587
C12	C15	1.384902
C12	H29	1.083618
C13	H30	1.094065
C13	H31	1.094726
C13	C14	1.513474
C13	C17	1.524176
C14	H33	1.097492
C14	H32	1.096096
C15	H34	1.082407
C16	C20	1.520122
C17	H35	1.093811
C17	H36	1.093979
C17	C21	1.520286
C18	H38	1.090599
C18	H39	1.090467
C18	H37	1.089246
C19	H42	1.090409
C19	H40	1.090370
C19	H41	1.090478
C20	H44	1.089296
C20	H43	1.089501
C21	H45	1.091345
C21	H47	1.091446
C21	H46	1.090574

Solvation input


CPCM Dielectric	-0.03303311Eh
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	-1328.99144959	Eh
Nuclear Repulsion	1934.57872678	Eh
Electronic Energy	-3263.57017637	Eh
One Electron Energy	-5660.15051988	Eh
Two Electron Energy	2396.58034351	Eh
Potential Energy	-2653.25128184	Eh
Kinetic Energy	1324.25983225	Eh
Virial Ratio	2.00357303
Dispersion correction	-0.025940456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89754	-23.98816	-1.09062
y	-18.60905	16.83855	-1.77050
z	-11.68153	10.98651	-0.69501
μ [Debye]			5.57295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99144959	Eh
Final Single Point Energy	-1329.01739005
CPCM Dielectric	-0.03303311	Eh
Nuclear Repulsion	1934.57872678	Eh
Dispersion correction	-0.025940456	Eh

Report data

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