pretilachlor_CONF1538_gas

Title:	pretilachlor_CONF1538_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366638
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_CONF1538_gas
Cl	-2.856653	-2.705520	2.447451
O	2.608592	0.378700	-0.550748
O	-0.238189	-3.158085	1.315992
N	0.130922	-1.172714	0.309484
C	-0.320065	0.153440	0.047320
C	-1.098312	0.410155	-1.083520
C	0.004760	1.167391	0.963273
C	1.434670	-1.657446	-0.148146
C	-1.481788	-0.670610	-2.063454
C	0.838312	0.841908	2.175817
C	2.107919	-0.770648	-1.170073
C	-1.563085	1.709301	-1.285268
C	-0.472863	2.446900	0.721911
C	-0.619820	-2.047034	1.042429
C	-1.253403	2.716159	-0.394098
C	-1.112850	-0.353088	-3.510250
C	1.066653	1.987015	3.148690
C	3.143864	1.343795	-1.420786
C	-1.987605	-1.517054	1.470906
C	2.099681	2.129696	-2.202402
C	2.731692	3.282453	-2.968480
H	2.104726	-1.801693	0.703798
H	1.293636	-2.642289	-0.597706
H	-2.562809	-0.832998	-2.004387
H	-1.023795	-1.617789	-1.779086
H	0.379650	0.010341	2.717877
H	1.805545	0.468654	1.835903
H	2.924947	-1.352780	-1.622340
H	1.407831	-0.534634	-1.980889
H	-2.180888	1.929419	-2.147269
H	-0.243436	3.249790	1.408890
H	-1.623108	3.719417	-0.562017
H	-1.392814	-1.177398	-4.165757
H	-0.040377	-0.191007	-3.621711
H	-1.616124	0.540774	-3.877396
H	0.131701	2.378511	3.550353
H	1.607565	2.813129	2.686971
H	1.663292	1.641877	3.992076
H	3.711405	2.031319	-0.788415
H	3.865256	0.885281	-2.115165
H	-2.597359	-1.279674	0.599114
H	-1.890376	-0.599100	2.050291
H	1.570411	1.479162	-2.903548
H	1.346831	2.507061	-1.507738
H	3.478147	2.932678	-3.684048
H	3.227368	3.983839	-2.295133
H	1.982026	3.841085	-3.527609

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	1.766730
O2	C18	1.405308
O2	C11	1.398298
O3	C14	1.206198
N4	C14	1.365744
N4	C5	1.425063
N4	C8	1.464291
C5	C7	1.404485
C5	C6	1.396557
C6	C12	1.394452
C6	C9	1.508435
C7	C13	1.386911
C7	C10	1.506987
C8	H22	1.093431
C8	C11	1.511294
C8	H23	1.091747
C9	C16	1.526484
C9	H24	1.094744
C9	H25	1.089849
C10	H26	1.093482
C10	H27	1.091054
C10	C17	1.519833
C11	H28	1.100435
C11	H29	1.096927
C12	H30	1.083134
C12	C15	1.379801
C13	C15	1.388243
C13	H31	1.081300
C14	C19	1.528171
C15	H32	1.082315
C16	H34	1.090363
C16	H35	1.089528
C16	H33	1.089751
C17	H36	1.090292
C17	H37	1.090062
C17	H38	1.089219
C18	C20	1.522788
C18	H39	1.093017
C18	H40	1.101274
C19	H41	1.090032
C19	H42	1.089853
C20	H44	1.091671
C20	C21	1.521566
C20	H43	1.093127
C21	H46	1.091345
C21	H45	1.091593
C21	H47	1.089355

Total SCF energy

	Value	Units
Total Energy	-1328.96839627	Eh
Nuclear Repulsion	1998.23492474	Eh
Electronic Energy	-3327.20332100	Eh
One Electron Energy	-5787.35379070	Eh
Two Electron Energy	2460.15046969	Eh
Potential Energy	-2653.27513617	Eh
Kinetic Energy	1324.30673990	Eh
Virial Ratio	2.00352007
Dispersion correction	-0.028905855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.26109	-19.75668	0.50441
y	24.58738	-22.76437	1.82301
z	-21.94236	20.50318	-1.43918
μ [Debye]			6.04128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96839627	Eh
Final Single Point Energy	-1328.99730212
Nuclear Repulsion	1998.23492474	Eh
Dispersion correction	-0.028905855	Eh

Report data

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