pretilachlor_CONF111_gas

Title:	pretilachlor_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366669
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_CONF111_gas
Cl	-1.814884	-1.330593	2.854727
O	2.239748	0.342146	-1.634325
O	1.403149	-1.759974	1.743144
N	0.369358	-0.077287	0.649083
C	-0.834153	0.524614	0.174680
C	-1.388264	0.120198	-1.046822
C	-1.443770	1.517867	0.952722
C	1.602976	0.702751	0.636440
C	-0.778221	-0.952650	-1.912440
C	-0.888989	1.988135	2.271971
C	2.680826	0.212846	-0.310022
C	-2.575522	0.716184	-1.461193
C	-2.617690	2.098905	0.488680
C	0.387682	-1.278099	1.288898
C	-3.185879	1.700830	-0.707138
C	-0.531985	-0.497887	-3.347498
C	-0.312844	3.400997	2.203433
C	3.253436	0.215913	-2.598441
C	-0.937487	-2.005339	1.451147
C	3.905619	-1.158867	-2.670973
C	2.916000	-2.295117	-2.880710
H	1.337732	1.723938	0.365867
H	2.027000	0.728437	1.643429
H	-1.443877	-1.822641	-1.921544
H	0.165910	-1.290908	-1.492652
H	-1.694566	1.967438	3.009659
H	-0.134877	1.299190	2.649878
H	3.571659	0.836619	-0.133824
H	2.960516	-0.816732	-0.065608
H	-3.029954	0.400835	-2.392130
H	-3.103038	2.859681	1.088674
H	-4.109677	2.150539	-1.046688
H	-0.050738	-1.290898	-3.920058
H	0.118171	0.374819	-3.364493
H	-1.455940	-0.239156	-3.864573
H	-1.067282	4.126706	1.899038
H	0.507520	3.469416	1.488860
H	0.069441	3.709857	3.176585
H	2.779238	0.443267	-3.556689
H	4.031589	0.977125	-2.434456
H	-0.726932	-3.049566	1.665887
H	-1.595741	-1.933628	0.589616
H	4.619947	-1.131152	-3.498907
H	4.503689	-1.348862	-1.775325
H	2.313912	-2.134952	-3.776744
H	2.231933	-2.394811	-2.038167
H	3.431881	-3.248018	-2.995861

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	1.787497
O2	C11	1.401801
O2	C18	1.404642
O3	C14	1.212319
N4	C8	1.459600
N4	C14	1.360753
N4	C5	1.426808
C5	C7	1.401261
C5	C6	1.400949
C6	C9	1.507465
C6	C12	1.391576
C7	C13	1.389614
C7	C10	1.506437
C8	C11	1.515770
C8	H23	1.092924
C8	H22	1.089214
C9	H24	1.095475
C9	C16	1.525396
C9	H25	1.087209
C10	C17	1.527357
C10	H27	1.089102
C10	H26	1.092505
C11	H28	1.101690
C11	H29	1.094530
C12	C15	1.382267
C12	H30	1.082865
C13	H31	1.083668
C13	C15	1.382492
C14	C19	1.520288
C15	H32	1.082098
C16	H33	1.090087
C16	H35	1.089955
C16	H34	1.088397
C17	H38	1.090212
C17	H36	1.090177
C17	H37	1.090088
C18	H39	1.093066
C18	H40	1.100844
C18	C20	1.523359
C19	H41	1.086672
C19	H42	1.086589
C20	H43	1.093850
C20	C21	1.521315
C20	H44	1.093605
C21	H46	1.089846
C21	H47	1.089685
C21	H45	1.091348

Total SCF energy

	Value	Units
Total Energy	-1328.97132568	Eh
Nuclear Repulsion	2001.14038915	Eh
Electronic Energy	-3330.11171483	Eh
One Electron Energy	-5793.63519323	Eh
Two Electron Energy	2463.52347840	Eh
Potential Energy	-2653.27397605	Eh
Kinetic Energy	1324.30265037	Eh
Virial Ratio	2.00352538
Dispersion correction	-0.028693255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.26211	-17.22880	0.03331
y	6.33104	-5.70576	0.62528
z	-23.35693	22.32878	-1.02815
μ [Debye]			3.05987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97132568	Eh
Final Single Point Energy	-1329.00001893
Nuclear Repulsion	2001.14038915	Eh
Dispersion correction	-0.028693255	Eh

Report data

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