butachlor_CONF54_water

Title:	butachlor_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368627
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_CONF54_water
Cl	-1.990727	1.166533	2.759403
O	1.925290	-0.284296	-1.188540
O	1.020950	1.919645	1.466600
N	0.144740	0.167979	0.323823
C	-0.995682	-0.533796	-0.177893
C	-1.478207	-1.627302	0.560140
C	-1.570823	-0.155534	-1.395839
C	-0.838215	-2.056598	1.858037
C	-1.090899	1.009460	-2.222425
C	1.438236	-0.463910	0.108922
C	-2.557291	-2.338037	0.045535
C	-2.656741	-0.892100	-1.865538
C	3.873388	1.177450	-0.820403
C	2.516124	0.979352	-1.470471
C	-3.143058	-1.974864	-1.157231
C	0.051193	1.329871	1.013657
C	4.898161	0.118565	-1.204920
C	-1.810612	-2.600358	2.896835
C	-0.502121	0.577888	-3.562880
C	-1.338204	1.889707	1.255551
C	6.260608	0.371746	-0.580731
H	-0.289963	-1.224132	2.297873
H	-0.084345	-2.820228	1.640867
H	-0.357240	1.604213	-1.680328
H	-1.938938	1.673653	-2.406555
H	1.315226	-1.538532	0.237362
H	2.131771	-0.114294	0.874384
H	-2.950688	-3.187874	0.587513
H	-3.124795	-0.605776	-2.799802
H	3.777433	1.229850	0.268689
H	4.231342	2.163953	-1.131634
H	1.842166	1.799192	-1.200292
H	2.622328	1.009325	-2.557130
H	-3.985817	-2.536954	-1.538314
H	4.544287	-0.870108	-0.902726
H	4.992984	0.088981	-2.294594
H	-2.259929	-3.546627	2.597188
H	-2.617009	-1.893297	3.093991
H	-1.287679	-2.778752	3.836790
H	-1.244358	0.074298	-4.183299
H	0.335724	-0.105569	-3.429327
H	-0.142658	1.444215	-4.119051
H	-1.260531	2.962234	1.412935
H	-2.049985	1.696853	0.458740
H	6.983006	-0.389388	-0.877827
H	6.203971	0.362294	0.509195
H	6.663390	1.341052	-0.879878

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	1.791742
O2	C10	1.397459
O2	C14	1.423157
O3	C16	1.222055
N4	C10	1.455540
N4	C16	1.354480
N4	C5	1.429954
C5	C7	1.399022
C5	C6	1.404734
C6	C11	1.390822
C6	C8	1.509444
C7	C9	1.506912
C7	C12	1.393687
C8	H22	1.089512
C8	C18	1.523264
C8	H23	1.094812
C9	H24	1.088970
C9	C19	1.526346
C9	H25	1.092807
C10	H26	1.089239
C10	H27	1.090483
C11	H28	1.082000
C11	C15	1.386241
C12	H29	1.083469
C12	C15	1.382238
C13	H30	1.094566
C13	C14	1.517892
C13	H31	1.094616
C13	C17	1.522909
C14	H33	1.092248
C14	H32	1.095150
C15	H34	1.082318
C16	C20	1.517351
C17	H35	1.092713
C17	H36	1.094192
C17	C21	1.519860
C18	H39	1.090320
C18	H38	1.090450
C18	H37	1.089541
C19	H40	1.090614
C19	H42	1.090441
C19	H41	1.089465
C20	H43	1.086792
C20	H44	1.085695
C21	H46	1.091437
C21	H47	1.091456
C21	H45	1.090619

Solvation input


CPCM Dielectric	-0.02968425Eh
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	-1328.98787082	Eh
Nuclear Repulsion	1970.15611613	Eh
Electronic Energy	-3299.14398695	Eh
One Electron Energy	-5731.79265944	Eh
Two Electron Energy	2432.64867249	Eh
Potential Energy	-2653.23949667	Eh
Kinetic Energy	1324.25162586	Eh
Virial Ratio	2.00357654
Dispersion correction	-0.027224437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.40385	-23.15686	-0.75302
y	-5.69354	5.24053	-0.45302
z	-16.15282	14.92494	-1.22788
μ [Debye]			3.83799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98787082	Eh
Final Single Point Energy	-1329.01509525
CPCM Dielectric	-0.02968425	Eh
Nuclear Repulsion	1970.15611613	Eh
Dispersion correction	-0.027224437	Eh

Report data

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