pretilachlor_CONF895_gas

Title:	pretilachlor_CONF895_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366465
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_CONF895_gas
Cl	-2.045534	-2.568851	1.357113
O	3.057123	-0.069221	-1.323460
O	0.950216	-1.259549	2.232043
N	-0.003995	0.068520	0.674704
C	-1.148322	0.804970	0.244844
C	-1.897427	0.355603	-0.847823
C	-1.476649	1.993618	0.910354
C	1.299857	0.452014	0.140652
C	-1.509173	-0.845173	-1.665379
C	-0.676040	2.533530	2.068954
C	2.050543	-0.675391	-0.558262
C	-3.017314	1.089832	-1.226593
C	-2.597740	2.701335	0.492042
C	-0.046803	-0.785291	1.734246
C	-3.371804	2.249736	-0.562183
C	-0.766374	-0.444481	-2.939352
C	-1.360788	2.337992	3.420410
C	3.963241	-0.983062	-1.880483
C	-1.420561	-1.164792	2.268889
C	4.993556	-0.236792	-2.705059
C	6.034862	-1.179874	-3.291220
H	1.124625	1.250291	-0.580373
H	1.927309	0.863625	0.936258
H	-2.411921	-1.399004	-1.932238
H	-0.899989	-1.531948	-1.080527
H	0.319108	2.091646	2.102106
H	-0.520505	3.602854	1.906774
H	2.470989	-1.368252	0.178590
H	1.364582	-1.253016	-1.194047
H	-3.616018	0.742477	-2.060313
H	-2.861773	3.622302	0.998668
H	-4.245511	2.807565	-0.872616
H	-0.501189	-1.325103	-3.525155
H	0.155322	0.094420	-2.716596
H	-1.377819	0.202903	-3.568763
H	-2.356316	2.781613	3.430437
H	-0.780155	2.803706	4.216548
H	-1.469350	1.283742	3.673603
H	4.465522	-1.561434	-1.089471
H	3.440258	-1.715353	-2.515873
H	-2.165640	-0.377808	2.195232
H	-1.307447	-1.470664	3.305875
H	4.488713	0.308245	-3.506298
H	5.480611	0.512169	-2.076124
H	6.768241	-0.636815	-3.886253
H	5.578599	-1.928625	-3.940701
H	6.578201	-1.711320	-2.508361

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	1.786983
O2	C11	1.402203
O2	C18	1.402294
O3	C14	1.211103
N4	C8	1.460243
N4	C14	1.361417
N4	C5	1.427103
C5	C7	1.401280
C5	C6	1.398932
C6	C9	1.503663
C6	C12	1.391656
C7	C13	1.390213
C7	C10	1.508255
C8	C11	1.524156
C8	H22	1.089876
C8	H23	1.093667
C9	H25	1.088493
C9	C16	1.528173
C9	H24	1.092198
C10	H27	1.092679
C10	C17	1.527596
C10	H26	1.089348
C11	H29	1.099280
C11	H28	1.095346
C12	C15	1.382925
C12	H30	1.083601
C13	H31	1.083773
C13	C15	1.383657
C14	C19	1.522194
C15	H32	1.082084
C16	H35	1.090472
C16	H34	1.090669
C16	H33	1.090405
C17	H37	1.089890
C17	H36	1.089943
C17	H38	1.089649
C18	H39	1.101136
C18	H40	1.101581
C18	C20	1.516045
C19	H42	1.087057
C19	H41	1.086237
C20	H44	1.092577
C20	H43	1.092665
C20	C21	1.522270
C21	H46	1.091160
C21	H47	1.091110
C21	H45	1.089414

Total SCF energy

	Value	Units
Total Energy	-1328.97223891	Eh
Nuclear Repulsion	1928.41833079	Eh
Electronic Energy	-3257.39056970	Eh
One Electron Energy	-5647.82711450	Eh
Two Electron Energy	2390.43654480	Eh
Potential Energy	-2653.26645536	Eh
Kinetic Energy	1324.29421645	Eh
Virial Ratio	2.00353246
Dispersion correction	-0.025896130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.24077	-21.77848	-0.53771
y	10.15461	-9.19986	0.95476
z	-15.41762	14.90540	-0.51221
μ [Debye]			3.07448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97223891	Eh
Final Single Point Energy	-1328.99813504
Nuclear Repulsion	1928.41833079	Eh
Dispersion correction	-0.025896130	Eh

Report data

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