pretilachlor_CONF248_gas

Title:	pretilachlor_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366590
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_CONF248_gas
Cl	-3.111774	-1.926554	0.663790
O	2.027309	-0.073563	-1.696103
O	-0.077593	-3.366726	1.382611
N	0.228105	-1.313619	0.490335
C	-0.262313	0.006596	0.267343
C	-0.970696	0.281173	-0.911528
C	-0.041298	0.990954	1.236578
C	1.489048	-1.766275	-0.099374
C	-1.156716	-0.775372	-1.968495
C	0.705254	0.712783	2.518611
C	2.434492	-0.652240	-0.489699
C	-1.477924	1.562565	-1.083643
C	-0.573780	2.259934	1.024956
C	-0.467403	-2.230989	1.219165
C	-1.288410	2.542587	-0.122519
C	-2.386550	-0.603254	-2.848226
C	1.837356	1.696441	2.802691
C	2.757559	1.062160	-2.085566
C	-1.779744	-1.780776	1.846012
C	2.380084	2.330925	-1.334100
C	3.119823	3.541973	-1.884416
H	1.992260	-2.394874	0.636473
H	1.299393	-2.401141	-0.970097
H	-1.206167	-1.756181	-1.495992
H	-0.257811	-0.791874	-2.590200
H	-0.002086	0.740385	3.354290
H	1.111784	-0.298274	2.509852
H	2.503672	0.081992	0.323477
H	3.437161	-1.092960	-0.596353
H	-2.040993	1.802982	-1.975179
H	-0.435406	3.031697	1.772041
H	-1.703328	3.531095	-0.271529
H	-2.496600	-1.465121	-3.505671
H	-2.326056	0.277318	-3.488242
H	-3.293659	-0.524343	-2.248831
H	1.481264	2.721815	2.895431
H	2.583827	1.681462	2.007991
H	2.340148	1.440985	3.735256
H	3.839910	0.880139	-1.994609
H	2.552807	1.200955	-3.150349
H	-1.774310	-0.753990	2.201507
H	-2.002221	-2.453384	2.670136
H	1.300639	2.479460	-1.406796
H	2.599586	2.227123	-0.268384
H	4.201761	3.430500	-1.792979
H	2.839631	4.449779	-1.351227
H	2.895538	3.701309	-2.940549

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	1.786954
O2	C11	1.398598
O2	C18	1.405280
O3	C14	1.211844
N4	C8	1.463773
N4	C14	1.362532
N4	C5	1.425904
C5	C7	1.399009
C5	C6	1.402475
C6	C12	1.388837
C6	C9	1.506011
C7	C13	1.392347
C7	C10	1.509413
C8	C11	1.512380
C8	H22	1.090793
C8	H23	1.094158
C9	H24	1.089812
C9	H25	1.093078
C9	C16	1.521855
C10	H27	1.089761
C10	C17	1.526414
C10	H26	1.095195
C11	H28	1.097788
C11	H29	1.100434
C12	C15	1.385683
C12	H30	1.081519
C13	C15	1.381046
C13	H31	1.083006
C14	C19	1.522455
C15	H32	1.082363
C16	H35	1.090114
C16	H33	1.089569
C16	H34	1.090269
C17	H38	1.089833
C17	H36	1.089401
C17	H37	1.090409
C18	H40	1.093138
C18	H39	1.101312
C18	C20	1.522154
C19	H41	1.086598
C19	H42	1.086774
C20	H44	1.093026
C20	H43	1.092039
C20	C21	1.522071
C21	H47	1.091379
C21	H45	1.091502
C21	H46	1.089454

Total SCF energy

	Value	Units
Total Energy	-1328.96824113	Eh
Nuclear Repulsion	2032.26399045	Eh
Electronic Energy	-3361.23223158	Eh
One Electron Energy	-5855.67813201	Eh
Two Electron Energy	2494.44590043	Eh
Potential Energy	-2653.26981638	Eh
Kinetic Energy	1324.30157525	Eh
Virial Ratio	2.00352387
Dispersion correction	-0.030092364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.77604	-21.95851	0.81753
y	21.91151	-20.24770	1.66381
z	-7.92901	8.01195	0.08294
μ [Debye]			4.71672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96824113	Eh
Final Single Point Energy	-1328.99833349
Nuclear Repulsion	2032.26399045	Eh
Dispersion correction	-0.030092364	Eh

Report data

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