pretilachlor_CONF423_gas

Title:	pretilachlor_CONF423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366552
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_CONF423_gas
Cl	-2.569994	-2.237463	1.320018
O	2.375224	0.707691	-1.252187
O	0.750615	-2.790224	0.585356
N	0.001210	-0.848620	-0.291214
C	-0.799191	0.327254	-0.196989
C	-1.971715	0.399750	-0.964431
C	-0.391077	1.392130	0.615118
C	0.798411	-1.055468	-1.494457
C	-2.403650	-0.742013	-1.851087
C	0.859975	1.363929	1.457449
C	2.261558	-0.684941	-1.360607
C	-2.722604	1.567378	-0.911610
C	-1.179679	2.538844	0.639562
C	0.022051	-1.823635	0.656822
C	-2.330972	2.631075	-0.117873
C	-3.911407	-0.933157	-1.957888
C	0.610325	1.628665	2.940698
C	3.689215	1.197447	-1.293520
C	-0.946293	-1.682780	1.820537
C	4.516368	0.917856	-0.045834
C	5.890622	1.566024	-0.140004
H	0.733491	-2.105158	-1.784263
H	0.356127	-0.464588	-2.296984
H	-1.965246	-1.671598	-1.490264
H	-1.991028	-0.587776	-2.854251
H	1.384655	0.417396	1.344146
H	1.547384	2.120201	1.071374
H	2.698452	-1.210695	-0.504033
H	2.785221	-1.048193	-2.259061
H	-3.630033	1.649619	-1.494568
H	-0.876887	3.378572	1.253038
H	-2.926377	3.534324	-0.091364
H	-4.405137	-0.109769	-2.473556
H	-4.362648	-1.032130	-0.971151
H	-4.133909	-1.839575	-2.520272
H	1.545315	1.575813	3.498905
H	-0.073034	0.899333	3.377437
H	0.182996	2.615254	3.118001
H	4.219768	0.805384	-2.175943
H	3.603304	2.278321	-1.433886
H	-1.052988	-0.666135	2.187199
H	-0.609941	-2.331364	2.624832
H	3.984369	1.295861	0.831155
H	4.634574	-0.158450	0.103362
H	5.814476	2.649178	-0.248838
H	6.452223	1.189356	-0.996584
H	6.484341	1.367688	0.751397

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	1.787344
O2	C11	1.401463
O2	C18	1.402905
O3	C14	1.212521
N4	C14	1.360096
N4	C5	1.425552
N4	C8	1.458118
C5	C6	1.403223
C5	C7	1.400013
C6	C12	1.389237
C6	C9	1.508758
C7	C13	1.391921
C7	C10	1.508459
C8	C11	1.515257
C8	H23	1.090323
C8	H22	1.090895
C9	H25	1.095620
C9	C16	1.523573
C9	H24	1.089275
C10	C17	1.527232
C10	H27	1.092489
C10	H26	1.088141
C11	H28	1.095907
C11	H29	1.101542
C12	C15	1.383779
C12	H30	1.081680
C13	C15	1.381191
C13	H31	1.083134
C14	C19	1.520448
C15	H32	1.082159
C16	H34	1.089525
C16	H35	1.089668
C16	H33	1.089794
C17	H38	1.089681
C17	H36	1.090227
C17	H37	1.090709
C18	C20	1.522850
C18	H40	1.093331
C18	H39	1.101758
C19	H42	1.086593
C19	H41	1.085998
C20	C21	1.522355
C20	H43	1.093170
C20	H44	1.093008
C21	H47	1.089236
C21	H45	1.091268
C21	H46	1.091331

Total SCF energy

	Value	Units
Total Energy	-1328.97103150	Eh
Nuclear Repulsion	1980.81980794	Eh
Electronic Energy	-3309.79083944	Eh
One Electron Energy	-5752.91430527	Eh
Two Electron Energy	2443.12346583	Eh
Potential Energy	-2653.27061086	Eh
Kinetic Energy	1324.29957936	Eh
Virial Ratio	2.00352749
Dispersion correction	-0.027314158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.38223	-21.89665	0.48558
y	15.37061	-14.18792	1.18270
z	-5.16168	4.91224	-0.24944
μ [Debye]			3.31095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9710315	Eh
Final Single Point Energy	-1328.99834565
Nuclear Repulsion	1980.81980794	Eh
Dispersion correction	-0.027314158	Eh

Report data

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