pretilachlor_CONF913_gas

Title:	pretilachlor_CONF913_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366462
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
pretilachlor_CONF913_gas
Cl	-2.838751	-2.234971	1.386013
O	3.116714	-0.172645	-1.339613
O	0.632295	-2.452192	1.529039
N	-0.115940	-0.714584	0.288865
C	-1.014666	0.376713	0.108807
C	-1.995542	0.287344	-0.887632
C	-0.874573	1.537051	0.884674
C	0.973050	-0.855158	-0.666286
C	-2.169848	-0.926721	-1.762024
C	0.169862	1.691111	1.964807
C	2.181669	-0.003323	-0.314693
C	-2.837700	1.374624	-1.088424
C	-1.736615	2.601949	0.643803
C	-0.202757	-1.600750	1.320449
C	-2.711686	2.525740	-0.333256
C	-1.809618	-0.659334	-3.222671
C	-0.408227	2.039455	3.335211
C	4.259008	0.626583	-1.201502
C	-1.433391	-1.503065	2.208525
C	5.204042	0.358067	-2.355325
C	6.451032	1.226360	-2.275309
H	1.264804	-1.902980	-0.721975
H	0.609216	-0.558275	-1.650444
H	-3.213017	-1.246252	-1.703543
H	-1.586644	-1.765098	-1.384558
H	0.774047	0.789480	2.054998
H	0.866489	2.479908	1.665875
H	1.883068	1.052385	-0.225550
H	2.588863	-0.312248	0.658956
H	-3.608777	1.312180	-1.847131
H	-1.636870	3.509113	1.227033
H	-3.374201	3.363830	-0.505006
H	-0.771229	-0.345662	-3.332727
H	-2.431362	0.125182	-3.654645
H	-1.948480	-1.558288	-3.823268
H	0.387264	2.117844	4.075963
H	-1.107817	1.278847	3.683126
H	-0.941440	2.989367	3.327556
H	3.985571	1.693989	-1.184804
H	4.768733	0.421147	-0.247093
H	-1.706599	-0.483960	2.468315
H	-1.244356	-2.073865	3.113567
H	5.481937	-0.698440	-2.353034
H	4.680759	0.541687	-3.296725
H	7.126967	1.023433	-3.105047
H	7.005196	1.048487	-1.352200
H	6.202199	2.288400	-2.309285

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	C19	1.785287
O2	C11	1.397655
O2	C18	1.400955
O3	C14	1.210692
N4	C14	1.362715
N4	C8	1.455326
N4	C5	1.425152
C5	C6	1.401069
C5	C7	1.402847
C6	C12	1.389865
C6	C9	1.506286
C7	C13	1.391094
C7	C10	1.510386
C8	C11	1.519869
C8	H23	1.090450
C8	H22	1.089106
C9	H24	1.092576
C9	C16	1.527989
C9	H25	1.088799
C10	H26	1.089088
C10	H27	1.094007
C10	C17	1.527592
C11	H29	1.099652
C11	H28	1.100740
C12	C15	1.382471
C12	H30	1.083557
C13	H31	1.083076
C13	C15	1.382467
C14	C19	1.520750
C15	H32	1.082044
C16	H35	1.090008
C16	H33	1.090300
C16	H34	1.090244
C17	H38	1.089361
C17	H37	1.090411
C17	H36	1.089800
C18	H39	1.101999
C18	C20	1.515420
C18	H40	1.101327
C19	H42	1.086576
C19	H41	1.086604
C20	H44	1.092600
C20	H43	1.092446
C20	C21	1.521617
C21	H46	1.091268
C21	H45	1.089281
C21	H47	1.091330

Total SCF energy

	Value	Units
Total Energy	-1328.97251263	Eh
Nuclear Repulsion	1927.66017926	Eh
Electronic Energy	-3256.63269189	Eh
One Electron Energy	-5646.18204445	Eh
Two Electron Energy	2389.54935256	Eh
Potential Energy	-2653.27457003	Eh
Kinetic Energy	1324.30205740	Eh
Virial Ratio	2.00352673
Dispersion correction	-0.025252817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.95014	-26.00905	-0.05890
y	17.61545	-15.97691	1.63854
z	-11.77983	11.66379	-0.11604
μ [Debye]			4.17795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97251263	Eh
Final Single Point Energy	-1328.99776545
Nuclear Repulsion	1927.66017926	Eh
Dispersion correction	-0.025252817	Eh

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