valifenalate_CONF198_gas

Title:	valifenalate_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398634
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_CONF198_gas
Cl	-5.944238	1.046490	0.002022
O	2.053680	-2.430301	0.087457
O	3.308508	2.119391	-1.056746
O	-0.905702	-1.539603	3.452734
O	1.337988	1.461231	-1.937884
O	-0.615082	0.654920	3.752286
N	0.350164	-1.086336	-0.549200
N	3.044043	-0.004413	-1.603747
C	2.300993	-1.193998	-1.973188
C	3.216345	-2.271423	-2.552408
C	-0.392619	-1.169437	0.693078
C	1.557402	-1.665021	-0.715222
C	4.026669	-1.732923	-3.727516
C	2.390897	-3.478553	-2.988097
C	0.334071	-0.403238	1.814359
C	-1.784537	-0.624872	0.486871
C	2.463903	1.218552	-1.557791
C	-2.899186	-1.395708	0.788582
C	-1.980158	0.676194	0.030306
C	-0.442325	-0.337314	3.102682
C	-4.181663	-0.890163	0.643183
C	-3.254447	1.193921	-0.127095
C	2.843765	3.471650	-0.900077
C	-4.350660	0.405543	0.185141
C	4.084230	4.340876	-0.865598
C	2.011185	3.604340	0.362241
C	-1.672003	-1.603909	4.647360
H	1.585085	-0.901938	-2.746516
H	3.902652	-2.597099	-1.763732
H	-0.457928	-2.221006	0.976739
H	0.072270	-0.384100	-1.217697
H	4.669647	-0.898791	-3.449524
H	3.373419	-1.389209	-4.532504
H	4.665379	-2.516481	-4.136231
H	3.036180	-4.246952	-3.414449
H	1.665237	-3.200080	-3.755756
H	1.853019	-3.932559	-2.157438
H	3.919426	-0.131004	-1.120711
H	1.292881	-0.891730	2.007459
H	0.542287	0.619349	1.497560
H	-2.767708	-2.408865	1.146440
H	-1.132522	1.307748	-0.212900
H	-5.041707	-1.499869	0.882655
H	-3.393687	2.204653	-0.484185
H	2.234777	3.738452	-1.767232
H	4.674367	4.228825	-1.774782
H	4.718050	4.097471	-0.011976
H	3.797741	5.388926	-0.780677
H	2.585183	3.320841	1.245476
H	1.692573	4.639194	0.489769
H	1.111772	2.991506	0.320573
H	-1.093167	-1.285831	5.514669
H	-2.568486	-0.986892	4.580755
H	-1.956686	-2.645923	4.765681

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	1.727378
O2	C12	1.215006
O3	C23	1.438449
O3	C17	1.332634
O4	C27	1.420734
O4	C20	1.335198
O5	C17	1.212868
O6	C20	1.198482
N7	C12	1.349023
N7	C11	1.449789
N7	H31	1.008587
N8	H38	1.007792
N8	C17	1.354370
N8	C9	1.450421
C9	C12	1.535340
C9	C10	1.527812
C9	H28	1.093554
C10	C14	1.525894
C10	H29	1.095031
C10	C13	1.525610
C11	C16	1.508810
C11	H30	1.091112
C11	C15	1.540263
C13	H32	1.089255
C13	H34	1.090395
C13	H33	1.092191
C14	H37	1.088774
C14	H36	1.092442
C14	H35	1.090231
C15	H40	1.090596
C15	C20	1.505627
C15	H39	1.093265
C16	C19	1.392656
C16	C18	1.388402
C18	H41	1.082514
C18	C21	1.386169
C19	H42	1.084664
C19	C22	1.384424
C21	H43	1.081094
C21	C24	1.384636
C22	H44	1.080963
C22	C24	1.385898
C23	C25	1.515089
C23	H45	1.092706
C23	C26	1.517973
C25	H48	1.089815
C25	H47	1.090708
C25	H46	1.089694
C26	H49	1.090848
C26	H50	1.090275
C26	H51	1.089149
C27	H52	1.090160
C27	H53	1.090334
C27	H54	1.086663

Total SCF energy

	Value	Units
Total Energy	-1686.33311898	Eh
Nuclear Repulsion	2769.45897343	Eh
Electronic Energy	-4455.79209241	Eh
One Electron Energy	-7814.04816874	Eh
Two Electron Energy	3358.25607632	Eh
Potential Energy	-3366.73021936	Eh
Kinetic Energy	1680.39710038	Eh
Virial Ratio	2.00353251
Dispersion correction	-0.029841039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.76012	-38.05960	0.70052
y	-1.28549	1.24919	-0.03629
z	-9.04635	8.69099	-0.35536
μ [Debye]			1.99872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33311898	Eh
Final Single Point Energy	-1686.36296002
Nuclear Repulsion	2769.45897343	Eh
Dispersion correction	-0.029841039	Eh

Report data

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