butachlor_CONF1045_gas

Title:	butachlor_CONF1045_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368959
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_CONF1045_gas
Cl	-3.117592	2.099582	0.866390
O	2.050978	0.224061	0.035313
O	0.271107	2.497663	1.637060
N	-0.176263	0.834397	0.161957
C	-0.961092	-0.300064	-0.202753
C	-0.896918	-1.468276	0.564279
C	-1.766668	-0.217682	-1.349022
C	-0.025696	-1.617768	1.785944
C	-1.806248	1.032264	-2.192853
C	1.065129	1.038128	-0.526833
C	-1.682503	-2.551612	0.179860
C	-2.515269	-1.332102	-1.705483
C	4.269348	-0.646826	-0.004248
C	3.290836	0.335994	-0.613617
C	-2.480999	-2.488801	-0.944875
C	-0.471048	1.633988	1.234936
C	5.641466	-0.576075	-0.662809
C	1.041479	-2.694740	1.609341
C	-3.153631	1.327471	-2.839399
C	-1.824167	1.418974	1.894805
C	6.631437	-1.560910	-0.057651
H	-0.658858	-1.873683	2.641258
H	0.472474	-0.684184	2.038579
H	-1.044235	0.953764	-2.976359
H	-1.519998	1.889879	-1.585337
H	1.337468	2.096855	-0.464031
H	0.918413	0.785022	-1.585520
H	-1.660417	-3.458182	0.772718
H	-3.146747	-1.297758	-2.582928
H	3.868244	-1.660486	-0.099493
H	4.360269	-0.447333	1.067326
H	3.684390	1.360065	-0.525337
H	3.184759	0.132476	-1.691254
H	-3.082092	-3.341716	-1.231894
H	5.543852	-0.771395	-1.735322
H	6.037738	0.440273	-0.576495
H	1.689918	-2.449831	0.770437
H	0.604628	-3.676217	1.424659
H	1.660083	-2.771345	2.503641
H	-3.945152	1.363404	-2.091485
H	-3.432014	0.586933	-3.588945
H	-3.123493	2.293365	-3.342550
H	-2.064037	0.373864	2.074011
H	-1.830748	1.962421	2.835506
H	6.280466	-2.588859	-0.163362
H	6.775983	-1.372453	1.007426
H	7.606598	-1.494288	-0.539651

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	1.787124
O2	C10	1.396643
O2	C14	1.403883
O3	C16	1.207656
N4	C16	1.370229
N4	C5	1.426875
N4	C10	1.434222
C5	C6	1.398991
C5	C7	1.403450
C6	C8	1.507926
C6	C11	1.392314
C7	C12	1.389028
C7	C9	1.508636
C8	C18	1.526407
C8	H23	1.087923
C8	H22	1.094508
C9	H25	1.089274
C9	H24	1.095768
C9	C19	1.523355
C10	H26	1.094996
C10	H27	1.098365
C11	H28	1.083438
C11	C15	1.380786
C12	C15	1.384793
C12	H29	1.081598
C13	H31	1.093771
C13	C14	1.514844
C13	C17	1.523619
C13	H30	1.094286
C14	H33	1.101805
C14	H32	1.100636
C15	H34	1.082200
C16	C20	1.520720
C17	H36	1.094278
C17	H35	1.094515
C17	C21	1.521893
C18	H37	1.088216
C18	H39	1.090097
C18	H38	1.090066
C19	H41	1.089822
C19	H42	1.089505
C19	H40	1.089574
C20	H44	1.086414
C20	H43	1.087156
C21	H45	1.091345
C21	H47	1.089817
C21	H46	1.091237

Total SCF energy

	Value	Units
Total Energy	-1328.97666232	Eh
Nuclear Repulsion	1943.49640012	Eh
Electronic Energy	-3272.47306245	Eh
One Electron Energy	-5678.08750592	Eh
Two Electron Energy	2405.61444347	Eh
Potential Energy	-2653.28401309	Eh
Kinetic Energy	1324.30735076	Eh
Virial Ratio	2.00352585
Dispersion correction	-0.025346519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.58635	-30.34980	0.23656
y	-16.45217	15.40005	-1.05212
z	-8.75534	8.07222	-0.68312
μ [Debye]			3.24472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97666232	Eh
Final Single Point Energy	-1329.00200884
Nuclear Repulsion	1943.49640012	Eh
Dispersion correction	-0.025346519	Eh

Report data

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