butachlor_CONF522_gas

Title:	butachlor_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368829
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_CONF522_gas
Cl	-0.762300	3.100330	2.051457
O	1.889955	-0.988697	-1.167417
O	1.031499	2.006304	0.070243
N	-0.124127	0.163678	-0.556540
C	-1.293859	-0.642022	-0.424265
C	-1.319244	-1.695659	0.496780
C	-2.403809	-0.360011	-1.233393
C	-0.150508	-2.049508	1.376254
C	-2.415083	0.757792	-2.243799
C	0.845550	-0.181507	-1.586844
C	-2.478629	-2.458852	0.595700
C	-3.540257	-1.149472	-1.102715
C	3.291827	-0.461574	0.762771
C	3.089598	-0.365563	-0.739690
C	-3.581181	-2.192869	-0.194866
C	0.063573	1.295939	0.188472
C	4.639867	0.095189	1.214140
C	0.568107	-3.313580	0.908148
C	-2.273692	0.256463	-3.680611
C	-1.056164	1.591549	1.182670
C	4.804980	1.589971	0.965205
H	-0.514742	-2.198632	2.396251
H	0.566048	-1.231073	1.420300
H	-1.629397	1.484573	-2.036170
H	-3.359061	1.300816	-2.152381
H	1.209838	0.746312	-2.038638
H	0.299281	-0.746254	-2.342772
H	-2.513722	-3.271768	1.311388
H	-4.407423	-0.934254	-1.715957
H	3.211616	-1.510662	1.061618
H	2.495222	0.080296	1.277971
H	3.112855	0.679039	-1.063333
H	3.913144	-0.881378	-1.245159
H	-4.475792	-2.793871	-0.098372
H	4.753383	-0.103076	2.282517
H	5.449283	-0.454308	0.722660
H	1.384314	-3.561963	1.587340
H	0.990009	-3.173500	-0.084552
H	-0.108039	-4.168510	0.874885
H	-3.073808	-0.437063	-3.939271
H	-1.329427	-0.265674	-3.833203
H	-2.311210	1.087078	-4.385302
H	-2.018582	1.665099	0.676625
H	-1.140702	0.783294	1.909804
H	5.724958	1.962596	1.415859
H	3.971959	2.153608	1.387298
H	4.848897	1.829094	-0.097602

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	1.765663
O2	C10	1.385011
O2	C14	1.417882
O3	C16	1.206432
N4	C5	1.426507
N4	C10	1.456349
N4	C16	1.368316
C5	C7	1.402215
C5	C6	1.399685
C6	C8	1.504868
C6	C11	1.391554
C7	C9	1.506828
C7	C12	1.389906
C8	H22	1.093297
C8	H23	1.088682
C8	C18	1.527550
C9	H24	1.090240
C9	H25	1.092853
C9	C19	1.528316
C10	H26	1.094382
C10	H27	1.090310
C11	H28	1.083639
C11	C15	1.382520
C12	H29	1.083680
C12	C15	1.383670
C13	H30	1.093768
C13	C14	1.519047
C13	C17	1.526739
C13	H31	1.092535
C14	H33	1.095350
C14	H32	1.093837
C15	H34	1.082055
C16	C20	1.526311
C17	C21	1.524337
C17	H35	1.092531
C17	H36	1.094830
C18	H39	1.090498
C18	H37	1.090500
C18	H38	1.087693
C19	H42	1.089917
C19	H41	1.089747
C19	H40	1.089986
C20	H43	1.089835
C20	H44	1.090480
C21	H45	1.090091
C21	H46	1.090767
C21	H47	1.090260

Total SCF energy

	Value	Units
Total Energy	-1328.97457854	Eh
Nuclear Repulsion	1970.14569203	Eh
Electronic Energy	-3299.12027058	Eh
One Electron Energy	-5731.35159048	Eh
Two Electron Energy	2432.23131990	Eh
Potential Energy	-2653.28215804	Eh
Kinetic Energy	1324.30757950	Eh
Virial Ratio	2.00352411
Dispersion correction	-0.027585029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58375	-16.44312	-0.85937
y	-15.73081	14.63256	-1.09826
z	-8.94692	8.41481	-0.53211
μ [Debye]			3.79387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97457854	Eh
Final Single Point Energy	-1329.00216357
Nuclear Repulsion	1970.14569203	Eh
Dispersion correction	-0.027585029	Eh

Report data

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