butachlor_CONF320_water

Title:	butachlor_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368658
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_CONF320_water
Cl	-2.089415	3.110927	1.991255
O	2.080511	-0.382106	-0.280340
O	0.414644	1.700698	2.000101
N	-0.091928	-0.060309	0.663640
C	-1.092899	-0.789109	-0.052667
C	-1.810464	-1.782717	0.629134
C	-1.342046	-0.504084	-1.400461
C	-1.567942	-2.125576	2.075739
C	-0.599798	0.550485	-2.177263
C	1.225822	-0.663111	0.787702
C	-2.793198	-2.482071	-0.063333
C	-2.337654	-1.227097	-2.053576
C	3.642560	1.054546	-1.400004
C	2.646052	0.920574	-0.269311
C	-3.059025	-2.206785	-1.394384
C	-0.389478	1.091881	1.319692
C	4.840067	0.117041	-1.310112
C	-0.892845	-3.484220	2.249053
C	0.294737	-0.045844	-3.260776
C	-1.824332	1.568053	1.152336
C	5.857139	0.383779	-2.409435
H	-2.529652	-2.140876	2.593717
H	-0.969249	-1.360218	2.569113
H	-0.005936	1.179659	-1.516269
H	-1.330685	1.212622	-2.647977
H	1.095851	-1.744081	0.798955
H	1.664653	-0.360332	1.741687
H	-3.365365	-3.243075	0.454161
H	-2.553321	-1.007807	-3.092582
H	3.993421	2.090741	-1.388160
H	3.131784	0.920219	-2.359147
H	3.141779	1.101903	0.693266
H	1.868198	1.683180	-0.384737
H	-3.835962	-2.750929	-1.915595
H	5.318118	0.235139	-0.332917
H	4.510562	-0.923065	-1.366724
H	-1.500047	-4.286974	1.829301
H	-0.740076	-3.703830	3.306018
H	0.080854	-3.513918	1.759267
H	0.821825	0.742350	-3.799139
H	-0.287301	-0.610220	-3.990319
H	1.039547	-0.718868	-2.837709
H	-2.070032	1.715533	0.101889
H	-2.523381	0.837769	1.559670
H	6.710619	-0.291426	-2.338022
H	6.239623	1.404760	-2.355894
H	5.415578	0.251118	-3.398916

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	1.776095
O2	C10	1.396485
O2	C14	1.420188
O3	C16	1.216646
N4	C10	1.454382
N4	C5	1.430450
N4	C16	1.358853
C5	C7	1.399951
C5	C6	1.402501
C6	C11	1.390817
C6	C8	1.506332
C7	C12	1.393033
C7	C9	1.505480
C8	H23	1.089782
C8	H22	1.092438
C8	C18	1.526993
C9	H25	1.092791
C9	H24	1.088781
C9	C19	1.526369
C10	H27	1.092856
C10	H26	1.088814
C11	C15	1.384970
C11	H28	1.083652
C12	H29	1.083575
C12	C15	1.383726
C13	C14	1.513091
C13	H30	1.094049
C13	H31	1.094939
C13	C17	1.523489
C14	H32	1.097807
C14	H33	1.095421
C15	H34	1.082305
C16	C20	1.521037
C17	H35	1.094253
C17	H36	1.092520
C17	C21	1.521215
C18	H37	1.090550
C18	H38	1.090294
C18	H39	1.090350
C19	H42	1.089353
C19	H40	1.090370
C19	H41	1.090652
C20	H43	1.088833
C20	H44	1.089911
C21	H47	1.091626
C21	H46	1.091587
C21	H45	1.090610

Solvation input


CPCM Dielectric	-0.03269679Eh
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	-1328.99156757	Eh
Nuclear Repulsion	1939.50458241	Eh
Electronic Energy	-3268.49614998	Eh
One Electron Energy	-5670.04066427	Eh
Two Electron Energy	2401.54451428	Eh
Potential Energy	-2653.24631427	Eh
Kinetic Energy	1324.25474670	Eh
Virial Ratio	2.00357697
Dispersion correction	-0.026207427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.89561	-25.78043	-0.88482
y	-16.73134	15.04581	-1.68553
z	-17.94766	16.82479	-1.12287
μ [Debye]			5.61776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99156757	Eh
Final Single Point Energy	-1329.017775
CPCM Dielectric	-0.03269679	Eh
Nuclear Repulsion	1939.50458241	Eh
Dispersion correction	-0.026207427	Eh

Report data

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