pretilachlor_CONF307_gas

Title:	pretilachlor_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366575
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_CONF307_gas
Cl	-1.609120	-0.967353	3.060846
O	2.245300	0.210918	-1.753695
O	1.595619	-1.281648	1.903386
N	0.425552	0.149615	0.605679
C	-0.831023	0.619326	0.119294
C	-1.412677	0.035106	-1.009925
C	-1.455543	1.677983	0.799154
C	1.609194	0.982861	0.414301
C	-0.778326	-1.100273	-1.770592
C	-0.815930	2.305791	2.013046
C	2.702272	0.368687	-0.437943
C	-2.647614	0.515632	-1.438386
C	-2.674718	2.138884	0.321414
C	0.540498	-0.939241	1.413453
C	-3.271780	1.559489	-0.785866
C	-0.532981	-0.763004	-3.238677
C	-1.786265	2.946206	2.996212
C	3.152715	-0.438477	-2.607273
C	-0.725368	-1.730054	1.707623
C	3.178162	-1.953475	-2.451115
C	4.158417	-2.596391	-3.421999
H	1.279636	1.914280	-0.046043
H	2.043182	1.232944	1.385770
H	-1.429502	-1.978237	-1.706448
H	0.168401	-1.381960	-1.315937
H	-0.236867	1.552620	2.547574
H	-0.090296	3.058681	1.686820
H	3.564403	1.053367	-0.407131
H	3.031781	-0.575214	0.004411
H	-3.123192	0.062237	-2.299591
H	-3.179567	2.950916	0.826600
H	-4.229376	1.922947	-1.135243
H	-1.461337	-0.571618	-3.776862
H	-0.029780	-1.589495	-3.742030
H	0.095499	0.120705	-3.327518
H	-2.550656	2.235673	3.310529
H	-2.287068	3.822242	2.584120
H	-1.250964	3.275456	3.886253
H	2.847706	-0.188100	-3.627053
H	4.168850	-0.035749	-2.474143
H	-0.434274	-2.726685	2.028388
H	-1.411668	-1.800346	0.868337
H	3.446433	-2.229773	-1.428178
H	2.172300	-2.345850	-2.623508
H	3.908852	-2.361506	-4.458089
H	4.156984	-3.681249	-3.323353
H	5.179237	-2.253943	-3.244929

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	1.787161
O2	C11	1.401755
O2	C18	1.404888
O3	C14	1.212665
N4	C8	1.460114
N4	C14	1.360632
N4	C5	1.426948
C5	C7	1.404631
C5	C6	1.398131
C6	C12	1.392679
C6	C9	1.506685
C7	C10	1.508901
C7	C13	1.388183
C8	C11	1.516031
C8	H23	1.092995
C8	H22	1.089985
C9	H24	1.094973
C9	C16	1.526178
C9	H25	1.087360
C10	H27	1.095359
C10	C17	1.522595
C10	H26	1.090092
C11	H29	1.093253
C11	H28	1.101365
C12	H30	1.083243
C12	C15	1.380218
C13	H31	1.081426
C13	C15	1.385009
C14	C19	1.521295
C15	H32	1.082200
C16	H33	1.090008
C16	H34	1.090717
C16	H35	1.088036
C17	H38	1.089553
C17	H37	1.089983
C17	H36	1.089929
C18	H39	1.093467
C18	H40	1.101110
C18	C20	1.523237
C19	H42	1.086439
C19	H41	1.086692
C20	H44	1.093360
C20	H43	1.093028
C20	C21	1.522122
C21	H46	1.089335
C21	H47	1.091191
C21	H45	1.091300

Total SCF energy

	Value	Units
Total Energy	-1328.97206330	Eh
Nuclear Repulsion	1984.29735734	Eh
Electronic Energy	-3313.26942064	Eh
One Electron Energy	-5759.92046665	Eh
Two Electron Energy	2446.65104601	Eh
Potential Energy	-2653.26951681	Eh
Kinetic Energy	1324.29745351	Eh
Virial Ratio	2.00352988
Dispersion correction	-0.027734592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.25727	-15.33314	-0.07587
y	1.26141	-0.94385	0.31756
z	-23.48645	22.43569	-1.05077
μ [Debye]			2.79680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9720633	Eh
Final Single Point Energy	-1328.99979789
Nuclear Repulsion	1984.29735734	Eh
Dispersion correction	-0.027734592	Eh

Report data

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