valifenalate_CONF2_gas

Title:	valifenalate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398633
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF2_gas
Cl	-6.638525	0.640238	-0.947271
O	1.208476	-2.471905	0.462306
O	3.226792	1.943241	-0.187764
O	0.635398	-1.206214	3.321801
O	1.328602	1.567792	-1.344965
O	1.757159	0.328605	2.145338
N	-0.128074	-0.818826	-0.322687
N	2.805512	-0.104143	-0.885804
C	1.992344	-1.176081	-1.424273
C	2.858771	-2.343868	-1.896262
C	-1.060475	-0.821416	0.781859
C	0.986611	-1.584327	-0.337857
C	3.920723	-1.871758	-2.884878
C	1.990891	-3.426658	-2.530392
C	-0.626848	0.155759	1.896433
C	-2.450261	-0.465784	0.312923
C	2.359717	1.175357	-0.835521
C	-2.695481	0.710929	-0.388884
C	-3.525314	-1.291231	0.613447
C	0.724437	-0.205096	2.455578
C	-3.977330	1.053521	-0.784507
C	-4.816179	-0.960202	0.231184
C	2.854316	3.295286	0.114300
C	-5.034502	0.214210	-0.467842
C	3.262223	4.213204	-1.023071
C	3.536017	3.636598	1.423783
C	1.857571	-1.765609	3.784326
H	1.457788	-0.775028	-2.290294
H	3.354602	-2.777253	-1.021334
H	-1.073885	-1.832396	1.191445
H	-0.123038	-0.008308	-0.926425
H	4.600208	-1.139188	-2.452034
H	3.463835	-1.414416	-3.765391
H	4.520307	-2.715445	-3.228396
H	1.456621	-3.039945	-3.401427
H	1.259631	-3.833005	-1.833857
H	2.609137	-4.257256	-2.871956
H	3.510637	-0.361273	-0.212204
H	-0.578376	1.168885	1.495201
H	-1.379914	0.137837	2.686382
H	-1.883828	1.387114	-0.635437
H	-3.357711	-2.213045	1.156785
H	-4.154102	1.968811	-1.331998
H	-5.643472	-1.612908	0.472650
H	1.770896	3.343967	0.247170
H	3.004082	5.244893	-0.781811
H	2.750458	3.951245	-1.948141
H	4.338702	4.169941	-1.195331
H	3.277563	4.651813	1.725250
H	3.220277	2.955576	2.213093
H	4.621694	3.581596	1.332978
H	2.435582	-2.171715	2.955004
H	2.460532	-1.032465	4.320450
H	1.580791	-2.570412	4.459780

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	C24	1.727496
O2	C12	1.215434
O3	C23	1.434575
O3	C17	1.327047
O4	C20	1.326841
O4	C27	1.421464
O5	C17	1.215211
O6	C20	1.203163
N7	C12	1.352311
N7	C11	1.445476
N7	H31	1.010675
N8	C17	1.355869
N8	H38	1.008491
N8	C9	1.449221
C9	C10	1.528789
C9	H28	1.093886
C9	C12	1.535729
C10	H29	1.095066
C10	C13	1.525776
C10	C14	1.525703
C11	H30	1.090881
C11	C15	1.544402
C11	C16	1.509265
C13	H32	1.088904
C13	H34	1.090556
C13	H33	1.092342
C14	H37	1.090315
C14	H35	1.092563
C14	H36	1.088586
C15	H39	1.090762
C15	C20	1.506264
C15	H40	1.091535
C16	C18	1.391876
C16	C19	1.388314
C18	H41	1.084802
C18	C21	1.384566
C19	H42	1.083073
C19	C22	1.386376
C21	C24	1.386482
C21	H43	1.081088
C22	H44	1.081085
C22	C24	1.384032
C23	H45	1.092622
C23	C26	1.515241
C23	C25	1.517424
C25	H48	1.091033
C25	H47	1.089165
C25	H46	1.090516
C26	H49	1.090111
C26	H51	1.090855
C26	H50	1.089263
C27	H53	1.090179
C27	H52	1.089401
C27	H54	1.086533

Total SCF energy

	Value	Units
Total Energy	-1686.33567959	Eh
Nuclear Repulsion	2810.21553523	Eh
Electronic Energy	-4496.55121482	Eh
One Electron Energy	-7896.20858100	Eh
Two Electron Energy	3399.65736617	Eh
Potential Energy	-3366.72940679	Eh
Kinetic Energy	1680.39372720	Eh
Virial Ratio	2.00353605
Dispersion correction	-0.030805280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.44654	-43.97991	0.46663
y	0.15720	-0.04105	0.11615
z	-2.36485	2.86774	0.50289
μ [Debye]			1.76857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33567959	Eh
Final Single Point Energy	-1686.36648487
Nuclear Repulsion	2810.21553523	Eh
Dispersion correction	-0.030805280	Eh

Report data

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