valifenalate_CONF186_gas

Title:	valifenalate_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398640
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_CONF186_gas
Cl	-4.161536	3.535686	0.229101
O	1.449485	-0.603034	1.659979
O	1.402888	2.468295	-1.912397
O	0.079282	-4.011577	2.948582
O	1.035685	0.357680	-2.623115
O	-0.196478	-4.292214	0.751049
N	0.316715	-1.408645	-0.140131
N	2.415986	0.801431	-0.871745
C	2.564293	-0.582012	-0.466255
C	3.918981	-0.842179	0.190153
C	-1.009221	-1.596508	0.427404
C	1.393348	-0.887676	0.476748
C	5.060899	-0.421999	-0.728156
C	4.044683	-2.318182	0.556075
C	-0.998833	-2.277587	1.793197
C	-1.811060	-0.311319	0.428976
C	1.559567	1.146302	-1.868841
C	-1.460142	0.779404	1.222694
C	-2.920017	-0.194137	-0.399548
C	-0.325807	-3.626547	1.741907
C	-2.187006	1.956754	1.172427
C	-3.660308	0.977529	-0.458496
C	0.441381	3.002844	-2.839659
C	-3.280948	2.051476	0.325848
C	0.838060	4.446283	-3.073346
C	-0.960278	2.874415	-2.272471
C	0.695331	-5.288219	3.040597
H	2.502259	-1.193526	-1.369783
H	3.969958	-0.258435	1.114887
H	-1.504135	-2.286366	-0.259331
H	0.367485	-1.483568	-1.143466
H	6.022721	-0.617641	-0.252946
H	5.026511	0.637272	-0.978576
H	5.038602	-0.981752	-1.665822
H	5.015238	-2.516728	1.011208
H	3.963632	-2.951653	-0.330173
H	3.282782	-2.633851	1.268104
H	2.641449	1.505982	-0.186709
H	-0.546112	-1.658213	2.563497
H	-2.039443	-2.437184	2.094570
H	-0.604637	0.719797	1.881677
H	-3.214912	-1.029032	-1.024214
H	-1.900377	2.799938	1.785840
H	-4.515575	1.054204	-1.115374
H	0.509303	2.447596	-3.778231
H	1.849307	4.524262	-3.472057
H	0.785253	5.026538	-2.151199
H	0.158914	4.902817	-3.793175
H	-1.685183	3.282121	-2.977852
H	-1.230863	1.835849	-2.086923
H	-1.058661	3.428289	-1.338219
H	0.026024	-6.085338	2.715302
H	1.607822	-5.336418	2.445540
H	0.940646	-5.427376	4.089927

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	1.728489
O2	C12	1.218281
O3	C23	1.438768
O3	C17	1.331958
O4	C20	1.329816
O4	C27	1.420492
O5	C17	1.210498
O6	C20	1.200682
N7	C11	1.454474
N7	H31	1.007409
N7	C12	1.345766
N8	C9	1.449252
N8	C17	1.358893
N8	H38	1.008216
C9	C12	1.534209
C9	C10	1.527658
C9	H28	1.092776
C10	C14	1.525872
C10	H29	1.094755
C10	C13	1.524408
C11	H30	1.091993
C11	C16	1.514813
C11	C15	1.526226
C13	H33	1.089012
C13	H32	1.090505
C13	H34	1.092263
C14	H35	1.090203
C14	H37	1.089553
C14	H36	1.092378
C15	C20	1.508406
C15	H39	1.087172
C15	H40	1.095064
C16	C19	1.389233
C16	C18	1.393847
C18	H41	1.081527
C18	C21	1.384562
C19	C22	1.387194
C19	H42	1.083614
C21	H43	1.081384
C21	C24	1.386498
C22	C24	1.382921
C22	H44	1.081133
C23	C25	1.515084
C23	H45	1.092626
C23	C26	1.517513
C25	H47	1.090798
C25	H46	1.089804
C25	H48	1.089870
C26	H51	1.090542
C26	H50	1.089157
C26	H49	1.090538
C27	H53	1.090438
C27	H54	1.086571
C27	H52	1.090499

Total SCF energy

	Value	Units
Total Energy	-1686.33213598	Eh
Nuclear Repulsion	2837.28444387	Eh
Electronic Energy	-4523.61657985	Eh
One Electron Energy	-7950.26208843	Eh
Two Electron Energy	3426.64550859	Eh
Potential Energy	-3366.74167357	Eh
Kinetic Energy	1680.40953759	Eh
Virial Ratio	2.00352450
Dispersion correction	-0.032103785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.52170	-29.30199	0.21971
y	-9.36559	9.28871	-0.07688
z	-6.30231	6.42292	0.12062
μ [Debye]			0.66638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33213598	Eh
Final Single Point Energy	-1686.36423976
Nuclear Repulsion	2837.28444387	Eh
Dispersion correction	-0.032103785	Eh

Report data

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