valifenalate_CONF518_gas

Title:	valifenalate_CONF518_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398596
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_CONF518_gas
Cl	-6.406092	-1.605216	-1.032168
O	1.229506	-1.420832	-1.067014
O	4.966523	1.151545	-1.738329
O	-1.369124	-0.890315	4.541582
O	3.712898	2.681475	-0.645242
O	-1.078520	0.624767	2.933952
N	-0.015804	-0.365658	0.500114
N	2.839736	0.706730	-1.340240
C	1.519215	0.951038	-0.826110
C	0.650682	1.762398	-1.816896
C	-0.719969	-1.530153	0.990224
C	0.906540	-0.403344	-0.481575
C	-0.650864	2.255005	-1.193378
C	0.391047	1.019485	-3.120680
C	-0.524392	-1.681748	2.498101
C	-2.168950	-1.539165	0.534953
C	3.832730	1.610014	-1.192846
C	-2.433151	-1.434019	-0.829925
C	-3.247480	-1.685509	1.396799
C	-1.022029	-0.514726	3.316937
C	-3.725667	-1.454179	-1.319403
C	-4.552325	-1.705747	0.922430
C	6.143441	1.960288	-1.608699
C	-4.785912	-1.584694	-0.434105
C	7.064459	1.557457	-2.743187
C	6.780218	1.751987	-0.246155
C	-1.799108	0.134107	5.433351
H	1.614018	1.546558	0.087316
H	1.255675	2.645923	-2.041044
H	-0.232126	-2.391525	0.527910
H	-0.241709	0.512604	0.940850
H	-0.478818	2.764306	-0.242446
H	-1.365690	1.448753	-1.021658
H	-1.134501	2.973381	-1.855628
H	-0.093247	1.680116	-3.840649
H	-0.265967	0.159749	-2.977813
H	1.313157	0.660400	-3.576998
H	3.021822	-0.188626	-1.765856
H	-0.973128	-2.611115	2.851346
H	0.548813	-1.775937	2.691414
H	-1.611346	-1.349524	-1.530207
H	-3.103969	-1.796873	2.463434
H	-3.908874	-1.374605	-2.381896
H	-5.379156	-1.815699	1.610160
H	5.867704	3.011929	-1.719919
H	7.353022	0.508094	-2.669496
H	7.974249	2.156965	-2.712447
H	6.593691	1.715092	-3.713354
H	6.113197	2.062114	0.556719
H	7.048047	0.704964	-0.095411
H	7.691644	2.345357	-0.165356
H	-1.014730	0.871608	5.602940
H	-2.684852	0.645503	5.056851
H	-2.036080	-0.365517	6.368218

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	1.727161
O2	C12	1.217509
O3	C23	1.433878
O3	C17	1.339116
O4	C20	1.327139
O4	C27	1.424633
O5	C17	1.209239
O6	C20	1.203459
N7	C12	1.347536
N7	H31	1.008278
N7	C11	1.446411
N8	H38	1.007952
N8	C9	1.437982
N8	C17	1.350438
C9	H28	1.094522
C9	C12	1.525918
C9	C10	1.547356
C10	H29	1.094018
C10	C14	1.522886
C10	C13	1.524945
C11	H30	1.092560
C11	C15	1.528046
C11	C16	1.518848
C13	H32	1.092364
C13	H34	1.090204
C13	H33	1.091103
C14	H37	1.089704
C14	H35	1.090564
C14	H36	1.091432
C15	H39	1.090811
C15	C20	1.509992
C15	H40	1.094537
C16	C18	1.394184
C16	C19	1.388316
C18	H41	1.083004
C18	C21	1.382242
C19	C22	1.388545
C19	H42	1.081992
C21	C24	1.387410
C21	H43	1.081105
C22	H44	1.081070
C22	C24	1.381812
C23	C25	1.515787
C23	C26	1.518355
C23	H45	1.092863
C25	H47	1.089987
C25	H48	1.089814
C25	H46	1.090808
C26	H49	1.088900
C26	H51	1.090557
C26	H50	1.091198
C27	H53	1.089872
C27	H54	1.086166
C27	H52	1.089916

Total SCF energy

	Value	Units
Total Energy	-1686.33483899	Eh
Nuclear Repulsion	2695.93003178	Eh
Electronic Energy	-4382.26487077	Eh
One Electron Energy	-7667.11242856	Eh
Two Electron Energy	3284.84755779	Eh
Potential Energy	-3366.73030989	Eh
Kinetic Energy	1680.39547090	Eh
Virial Ratio	2.00353451
Dispersion correction	-0.028807595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.59884	-39.67181	-0.07297
y	16.58251	-16.93582	-0.35331
z	-2.12258	3.47318	1.35060
μ [Debye]			3.55332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33483899	Eh
Final Single Point Energy	-1686.36364659
Nuclear Repulsion	2695.93003178	Eh
Dispersion correction	-0.028807595	Eh

Report data

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