valifenalate_CONF284_gas

Title:	valifenalate_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398620
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_CONF284_gas
Cl	-6.127345	-2.555190	-0.484419
O	1.269806	-1.782463	-0.538423
O	5.179314	0.672890	-0.781079
O	-2.532552	1.433422	3.333396
O	3.570277	2.245098	-0.585414
O	-1.517708	2.071201	1.454225
N	0.116186	-0.006314	0.261670
N	3.125400	0.171309	-1.409660
C	1.701741	0.339610	-1.551443
C	1.238813	0.046935	-2.988175
C	-0.642160	-0.747519	1.237261
C	1.009254	-0.596674	-0.562484
C	1.907841	1.001270	-3.969655
C	-0.279495	0.130032	-3.108150
C	-0.797857	0.053212	2.539463
C	-1.997528	-1.210386	0.740231
C	3.926641	1.131807	-0.888930
C	-2.713307	-0.515154	-0.226349
C	-2.579318	-2.337820	1.309291
C	-1.642674	1.291174	2.365049
C	-3.980083	-0.927457	-0.610675
C	-3.844611	-2.761436	0.939687
C	6.174413	1.559113	-0.249479
C	-4.543333	-2.045115	-0.019000
C	7.508196	1.053812	-0.762379
C	6.111008	1.582311	1.267219
C	-3.389749	2.568211	3.263756
H	1.477722	1.383809	-1.319392
H	1.541089	-0.978067	-3.229621
H	-0.054768	-1.636078	1.478538
H	-0.042891	0.986831	0.197318
H	2.994129	0.940589	-3.922233
H	1.623530	2.036203	-3.767379
H	1.608436	0.770797	-4.992706
H	-0.587190	-0.023608	-4.142729
H	-0.647890	1.113719	-2.804612
H	-0.789588	-0.623607	-2.508093
H	3.491535	-0.762009	-1.512190
H	-1.227172	-0.587857	3.308636
H	0.192060	0.361668	2.889486
H	-2.287334	0.359604	-0.698351
H	-2.032942	-2.908383	2.051658
H	-4.525187	-0.378517	-1.365971
H	-4.280470	-3.643515	1.387750
H	5.994793	2.566813	-0.632747
H	7.538230	1.044058	-1.851743
H	7.715673	0.044336	-0.404928
H	8.310164	1.703685	-0.412275
H	6.893216	2.231532	1.662280
H	5.155200	1.965509	1.620429
H	6.264572	0.584205	1.680410
H	-4.041659	2.501622	4.129929
H	-2.825995	3.500216	3.300853
H	-3.990218	2.555640	2.354308

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	1.727971
O2	C12	1.214315
O3	C17	1.338442
O3	C23	1.434647
O4	C20	1.322805
O4	C27	1.423862
O5	C17	1.207698
O6	C20	1.205678
N7	C12	1.351046
N7	H31	1.007861
N7	C11	1.440920
N8	C9	1.440567
N8	H38	1.007794
N8	C17	1.354881
C9	C10	1.537582
C9	C12	1.527811
C9	H28	1.092879
C10	C13	1.523698
C10	H29	1.095580
C10	C14	1.525306
C11	H30	1.092145
C11	C16	1.516017
C11	C15	1.536601
C13	H33	1.092170
C13	H32	1.089015
C13	H34	1.090594
C14	H35	1.090245
C14	H36	1.093385
C14	H37	1.090062
C15	C20	1.508869
C15	H39	1.089453
C15	H40	1.094348
C16	C18	1.389231
C16	C19	1.390473
C18	C21	1.386514
C18	H41	1.081407
C19	C22	1.384566
C19	H42	1.084056
C21	H43	1.081178
C21	C24	1.384373
C22	H44	1.081109
C22	C24	1.385788
C23	C26	1.518200
C23	H45	1.092985
C23	C25	1.515709
C25	H46	1.089822
C25	H48	1.089982
C25	H47	1.090807
C26	H50	1.088654
C26	H49	1.090601
C26	H51	1.091111
C27	H54	1.089870
C27	H53	1.089875
C27	H52	1.086129

Total SCF energy

	Value	Units
Total Energy	-1686.33536676	Eh
Nuclear Repulsion	2707.19796037	Eh
Electronic Energy	-4393.53332712	Eh
One Electron Energy	-7689.87284062	Eh
Two Electron Energy	3296.33951349	Eh
Potential Energy	-3366.74169972	Eh
Kinetic Energy	1680.40633296	Eh
Virial Ratio	2.00352833
Dispersion correction	-0.028478534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.00256	-40.09417	-0.09162
y	17.88082	-17.46375	0.41708
z	-5.74898	6.72832	0.97934
μ [Debye]			2.71563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33536676	Eh
Final Single Point Energy	-1686.36384529
Nuclear Repulsion	2707.19796037	Eh
Dispersion correction	-0.028478534	Eh

Report data

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