butachlor_CONF480_water

Title:	butachlor_CONF480_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368636
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_CONF480_water
Cl	-2.511721	2.353258	1.290433
O	2.241143	0.188951	-1.244550
O	0.697084	2.546775	0.824298
N	0.091940	0.689062	-0.324488
C	-0.762485	-0.447371	-0.474421
C	-0.438345	-1.651332	0.159099
C	-1.884112	-0.329800	-1.309882
C	0.743030	-1.811852	1.077655
C	-2.206000	0.956543	-2.029320
C	1.059896	0.917127	-1.389675
C	-1.266775	-2.750577	-0.055215
C	-2.684032	-1.453155	-1.491050
C	4.489941	-0.048656	-0.467294
C	3.220470	0.775987	-0.396759
C	-2.378980	-2.654583	-0.870680
C	-0.019399	1.565458	0.701791
C	4.388252	-1.440820	0.153878
C	0.341739	-2.108710	2.519451
C	-3.693160	1.255322	-2.161949
C	-1.115676	1.313456	1.719626
C	4.289327	-1.419565	1.672691
H	1.372529	-0.925416	1.063783
H	1.364231	-2.631319	0.706291
H	-1.757382	0.918226	-3.027413
H	-1.727213	1.796560	-1.527998
H	1.251839	1.989680	-1.470867
H	0.603575	0.582173	-2.320299
H	-1.029882	-3.693258	0.423524
H	-3.555588	-1.396579	-2.129926
H	5.275076	0.516296	0.043371
H	4.802792	-0.124114	-1.512505
H	2.861787	0.835623	0.636676
H	3.424591	1.801497	-0.727398
H	-3.009998	-3.519210	-1.030740
H	3.535436	-1.978090	-0.267770
H	5.271835	-2.014727	-0.133354
H	-0.242243	-1.293275	2.947344
H	1.229634	-2.240546	3.138927
H	-0.250824	-3.020364	2.597061
H	-4.207690	0.543948	-2.807085
H	-3.835683	2.243536	-2.598693
H	-4.186449	1.246648	-1.189963
H	-1.473353	0.291142	1.768331
H	-0.764684	1.619829	2.701733
H	5.184333	-0.979504	2.115800
H	4.183492	-2.427000	2.076978
H	3.435558	-0.839650	2.024506

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	1.792857
O2	C10	1.395223
O2	C14	1.422126
O3	C16	1.221204
N4	C10	1.457249
N4	C16	1.354147
N4	C5	1.429686
C5	C6	1.398548
C5	C7	1.403519
C6	C11	1.393042
C6	C8	1.505044
C7	C12	1.390906
C7	C9	1.508602
C8	C18	1.525757
C8	H22	1.087304
C8	H23	1.093311
C9	H25	1.089123
C9	C19	1.522664
C9	H24	1.094950
C10	H26	1.092613
C10	H27	1.089258
C11	H28	1.083493
C11	C15	1.382461
C12	C15	1.386126
C12	H29	1.082115
C13	C14	1.515443
C13	H30	1.093795
C13	H31	1.093634
C13	C17	1.527847
C14	H33	1.096658
C14	H32	1.095535
C15	H34	1.082304
C16	C20	1.517009
C17	H35	1.092585
C17	H36	1.092058
C17	C21	1.522180
C18	H38	1.090637
C18	H37	1.090441
C18	H39	1.090077
C19	H41	1.089782
C19	H40	1.089493
C19	H42	1.090030
C20	H43	1.084173
C20	H44	1.087011
C21	H47	1.090411
C21	H46	1.090676
C21	H45	1.091346

Solvation input


CPCM Dielectric	-0.03068328Eh
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	-1328.98756535	Eh
Nuclear Repulsion	1990.68868879	Eh
Electronic Energy	-3319.67625414	Eh
One Electron Energy	-5772.56430286	Eh
Two Electron Energy	2452.88804872	Eh
Potential Energy	-2653.25551529	Eh
Kinetic Energy	1324.26794994	Eh
Virial Ratio	2.00356394
Dispersion correction	-0.028505077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.91232	-20.05234	-0.14003
y	-15.91240	14.24024	-1.67215
z	-0.64779	0.48154	-0.16626
μ [Debye]			4.28603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98756535	Eh
Final Single Point Energy	-1329.01607043
CPCM Dielectric	-0.03068328	Eh
Nuclear Repulsion	1990.68868879	Eh
Dispersion correction	-0.028505077	Eh

Report data

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