butachlor_CONF350_water

Title:	butachlor_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368650
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_CONF350_water
Cl	-0.942153	3.244565	1.857576
O	1.842388	-1.231824	-0.916475
O	1.184200	1.359380	1.421695
N	0.054443	-0.307033	0.376703
C	-1.190036	-0.819047	-0.106682
C	-1.941504	-1.653642	0.733165
C	-1.628084	-0.498012	-1.397253
C	-1.515949	-2.004401	2.134659
C	-0.872101	0.412238	-2.327680
C	1.205815	-1.194352	0.328370
C	-3.135288	-2.178061	0.248839
C	-2.831595	-1.042365	-1.839337
C	3.911804	0.036530	-0.489620
C	2.609404	-0.085372	-1.264638
C	-3.578276	-1.879476	-1.028956
C	0.145031	0.907887	0.977959
C	4.733155	1.245995	-0.931721
C	-1.132418	-3.474693	2.285145
C	-0.289690	-0.325724	-3.529265
C	-1.168453	1.668718	1.071816
C	4.074901	2.586731	-0.627074
H	-2.345304	-1.785631	2.811516
H	-0.685747	-1.378782	2.462432
H	-0.075487	0.936661	-1.802394
H	-1.556052	1.186046	-2.684460
H	0.855282	-2.209281	0.508827
H	1.884750	-0.925357	1.138480
H	-3.729375	-2.819659	0.888964
H	-3.187809	-0.797335	-2.832932
H	4.497249	-0.875203	-0.635088
H	3.716249	0.118352	0.583635
H	2.008318	0.823090	-1.164543
H	2.829793	-0.195119	-2.329009
H	-4.512739	-2.290587	-1.388331
H	5.703955	1.203341	-0.432250
H	4.942237	1.174601	-2.003783
H	-0.829779	-3.687565	3.310793
H	-0.301732	-3.743390	1.631901
H	-1.968908	-4.131421	2.044300
H	-1.074170	-0.766607	-4.144932
H	0.377567	-1.128318	-3.217653
H	0.279034	0.358359	-4.159634
H	-1.592108	1.847567	0.084780
H	-1.898083	1.102712	1.650682
H	3.805868	2.664488	0.429070
H	3.166515	2.745570	-1.210503
H	4.750459	3.412271	-0.854972

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	1.775366
O2	C14	1.422632
O2	C10	1.398667
O3	C16	1.216807
N4	C10	1.454417
N4	C16	1.358582
N4	C5	1.429877
C5	C7	1.400187
C5	C6	1.402354
C6	C11	1.390938
C6	C8	1.506092
C7	C12	1.392910
C7	C9	1.505244
C8	H23	1.089986
C8	C18	1.526925
C8	H22	1.092623
C9	C19	1.525646
C9	H25	1.092639
C9	H24	1.088824
C10	H27	1.090683
C10	H26	1.088815
C11	C15	1.384973
C11	H28	1.083673
C12	H29	1.083586
C12	C15	1.383837
C13	H31	1.093989
C13	C14	1.520447
C13	H30	1.093235
C13	C17	1.527376
C14	H33	1.092475
C14	H32	1.093904
C15	H34	1.082305
C16	C20	1.520826
C17	H36	1.094591
C17	C21	1.524363
C17	H35	1.092586
C18	H38	1.090397
C18	H37	1.090348
C18	H39	1.090419
C19	H42	1.090313
C19	H41	1.089262
C19	H40	1.090336
C20	H43	1.088903
C20	H44	1.089866
C21	H47	1.090794
C21	H45	1.092641
C21	H46	1.091231

Solvation input


CPCM Dielectric	-0.03284603Eh
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	-1328.98912659	Eh
Nuclear Repulsion	1967.69605877	Eh
Electronic Energy	-3296.68518536	Eh
One Electron Energy	-5726.60345037	Eh
Two Electron Energy	2429.91826501	Eh
Potential Energy	-2653.23812866	Eh
Kinetic Energy	1324.24900207	Eh
Virial Ratio	2.00357948
Dispersion correction	-0.027205573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46111	-16.85221	-1.39110
y	-13.23669	11.82732	-1.40937
z	-12.99562	12.21318	-0.78245
μ [Debye]			5.41211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98912659	Eh
Final Single Point Energy	-1329.01633217
CPCM Dielectric	-0.03284603	Eh
Nuclear Repulsion	1967.69605877	Eh
Dispersion correction	-0.027205573	Eh

Report data

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