valifenalate_CONF517_gas

Title:	valifenalate_CONF517_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398597
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_CONF517_gas
Cl	-6.455251	-1.596395	-0.966220
O	1.286834	-1.424891	-1.021150
O	4.989624	1.155890	-1.716011
O	-1.340496	-0.939559	4.526549
O	3.707141	2.728478	-0.720513
O	-1.111952	0.594821	2.926400
N	-0.036651	-0.355300	0.468851
N	2.863860	0.709094	-1.319659
C	1.536680	0.955705	-0.823633
C	0.677668	1.751532	-1.835504
C	-0.734393	-1.523509	0.959005
C	0.927109	-0.399576	-0.472966
C	-0.628650	2.259158	-1.234651
C	0.431140	0.985136	-3.128082
C	-0.514770	-1.694248	2.461519
C	-2.191070	-1.525297	0.528423
C	3.844907	1.630265	-1.207987
C	-2.483769	-1.347710	-0.822750
C	-3.250650	-1.743351	1.399123
C	-1.023278	-0.545837	3.299345
C	-3.784376	-1.369310	-1.290379
C	-4.563395	-1.765313	0.947255
C	6.155234	1.986218	-1.627406
C	-4.825094	-1.573676	-0.396126
C	7.097282	1.514910	-2.717627
C	6.775527	1.881957	-0.245330
C	-1.788095	0.065862	5.431099
H	1.615195	1.560876	0.085680
H	1.285762	2.630131	-2.069083
H	-0.255836	-2.379916	0.478117
H	-0.276277	0.523956	0.899996
H	-1.102592	2.966435	-1.915574
H	-0.464744	2.786266	-0.291990
H	-1.348763	1.459498	-1.055212
H	-0.047420	1.631647	-3.864449
H	-0.225634	0.126397	-2.976697
H	1.358177	0.619201	-3.568564
H	3.061269	-0.204820	-1.696546
H	-0.942583	-2.635682	2.808945
H	0.562399	-1.774101	2.638166
H	-1.678296	-1.199815	-1.531268
H	-3.084773	-1.909061	2.455481
H	-3.988707	-1.232529	-2.343177
H	-5.374740	-1.931594	1.642123
H	5.869220	3.023994	-1.816574
H	7.400521	0.478708	-2.561840
H	7.997520	2.129376	-2.720135
H	6.637674	1.592186	-3.702757
H	6.094363	2.238230	0.525738
H	7.054151	0.851457	-0.019019
H	7.678862	2.490822	-0.194588
H	-2.694443	0.551863	5.070283
H	-1.996415	-0.446409	6.365960
H	-1.024488	0.826185	5.594274

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	1.727118
O2	C12	1.217037
O3	C23	1.433856
O3	C17	1.339215
O4	C20	1.327281
O4	C27	1.424580
O5	C17	1.209414
O6	C20	1.203350
N7	C12	1.348263
N7	H31	1.008166
N7	C11	1.446308
N8	C9	1.438147
N8	H38	1.008094
N8	C17	1.350363
C9	H28	1.095101
C9	C12	1.526870
C9	C10	1.547619
C10	H29	1.093743
C10	C14	1.522792
C10	C13	1.524853
C11	C15	1.528049
C11	C16	1.518984
C11	H30	1.092567
C13	H33	1.092391
C13	H34	1.090971
C13	H32	1.090192
C14	H36	1.091651
C14	H37	1.089647
C14	H35	1.090519
C15	H39	1.090883
C15	C20	1.509762
C15	H40	1.094474
C16	C18	1.393872
C16	C19	1.388660
C18	C21	1.382289
C18	H41	1.082893
C19	C22	1.388512
C19	H42	1.082066
C21	H43	1.081131
C21	C24	1.387281
C22	H44	1.081097
C22	C24	1.381985
C23	C26	1.518475
C23	H45	1.092963
C23	C25	1.515971
C25	H46	1.090843
C25	H47	1.089956
C25	H48	1.089813
C26	H49	1.088789
C26	H51	1.090553
C26	H50	1.091228
C27	H52	1.089886
C27	H53	1.086179
C27	H54	1.089868

Total SCF energy

	Value	Units
Total Energy	-1686.33491377	Eh
Nuclear Repulsion	2693.54634880	Eh
Electronic Energy	-4379.88126257	Eh
One Electron Energy	-7662.31866560	Eh
Two Electron Energy	3282.43740303	Eh
Potential Energy	-3366.72539322	Eh
Kinetic Energy	1680.39047945	Eh
Virial Ratio	2.00353753
Dispersion correction	-0.028779901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.91047	-39.98419	-0.07373
y	16.54321	-16.91445	-0.37123
z	-2.45802	3.78689	1.32887
μ [Debye]			3.51205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33491377	Eh
Final Single Point Energy	-1686.36369367
Nuclear Repulsion	2693.5463488	Eh
Dispersion correction	-0.028779901	Eh

Report data

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