valifenalate_CONF73_gas

Title:	valifenalate_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398592
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_CONF73_gas
Cl	-6.636011	-0.004399	-0.153381
O	1.290220	-2.907904	-0.152255
O	3.775853	1.286436	0.283951
O	-0.843915	1.432179	1.322212
O	1.818449	1.487561	-0.825265
O	0.984647	1.267016	2.594082
N	0.043414	-1.022399	-0.335661
N	3.034608	-0.428880	-0.886121
C	2.071149	-1.191312	-1.652832
C	2.752553	-2.233768	-2.538910
C	-0.823886	-1.319764	0.779076
C	1.093461	-1.820445	-0.652342
C	3.812731	-1.590397	-3.427179
C	1.713417	-2.954002	-3.392859
C	-0.258682	-0.718784	2.078454
C	-2.269408	-0.957726	0.510136
C	2.794167	0.845096	-0.492459
C	-2.689619	-0.297474	-0.636423
C	-3.236444	-1.332747	1.437918
C	0.052400	0.758448	2.032912
C	-4.027770	-0.000553	-0.845887
C	-4.576608	-1.046389	1.245832
C	3.681766	2.613373	0.833235
C	-4.966307	-0.372441	0.099719
C	4.184463	3.629921	-0.174521
C	4.495439	2.596439	2.110117
C	-0.662910	2.837749	1.197091
H	1.542418	-0.486351	-2.300269
H	3.231102	-2.975332	-1.890932
H	-0.784843	-2.403777	0.907114
H	0.084186	-0.066810	-0.661358
H	4.607940	-1.114133	-2.855119
H	3.375378	-0.829093	-4.076866
H	4.275039	-2.341472	-4.068458
H	1.179671	-2.251498	-4.037709
H	0.980560	-3.487757	-2.789819
H	2.194885	-3.687078	-4.040384
H	3.781112	-0.932661	-0.433997
H	-0.950333	-0.891668	2.908346
H	0.663999	-1.238720	2.337340
H	-1.978415	-0.010876	-1.398500
H	-2.948155	-1.872083	2.332857
H	-4.335895	0.516611	-1.744049
H	-5.312039	-1.349910	1.977819
H	2.639787	2.819758	1.081340
H	3.570540	3.640666	-1.074204
H	5.217680	3.424972	-0.458839
H	4.151476	4.629507	0.260245
H	4.101365	1.863496	2.812973
H	5.544655	2.369330	1.915228
H	4.448132	3.574478	2.588574
H	-1.528877	3.198394	0.648822
H	-0.620667	3.324472	2.171427
H	0.243350	3.065155	0.637802

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	1.728417
O2	C12	1.213000
O3	C17	1.327140
O3	C23	1.439211
O4	C27	1.422689
O4	C20	1.327550
O5	C17	1.214721
O6	C20	1.201099
N7	C12	1.356379
N7	C11	1.443355
N7	H31	1.010392
N8	C17	1.354916
N8	H38	1.007710
N8	C9	1.448241
C9	C10	1.528450
C9	H28	1.093481
C9	C12	1.533839
C10	H29	1.094898
C10	C13	1.525426
C10	C14	1.525703
C11	C16	1.514244
C11	H30	1.092246
C11	C15	1.539161
C13	H32	1.089237
C13	H34	1.090450
C13	H33	1.092225
C14	H35	1.092807
C14	H37	1.090184
C14	H36	1.088867
C15	H39	1.094071
C15	H40	1.090273
C15	C20	1.510318
C16	C19	1.391610
C16	C18	1.388203
C18	H41	1.081069
C18	C21	1.386609
C19	C22	1.383813
C19	H42	1.083933
C21	C24	1.383229
C21	H43	1.081247
C22	C24	1.385513
C22	H44	1.081105
C23	H45	1.090812
C23	C26	1.514192
C23	C25	1.517118
C25	H48	1.090542
C25	H47	1.091045
C25	H46	1.089241
C26	H51	1.089825
C26	H50	1.091061
C26	H49	1.089269
C27	H54	1.088956
C27	H53	1.089961
C27	H52	1.086537

Total SCF energy

	Value	Units
Total Energy	-1686.33275518	Eh
Nuclear Repulsion	2825.62846502	Eh
Electronic Energy	-4511.96122021	Eh
One Electron Energy	-7926.60245521	Eh
Two Electron Energy	3414.64123500	Eh
Potential Energy	-3366.73170725	Eh
Kinetic Energy	1680.39895207	Eh
Virial Ratio	2.00353119
Dispersion correction	-0.031723032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.35489	-43.76349	0.59140
y	6.33892	-5.69818	0.64073
z	-8.54060	8.38782	-0.15278
μ [Debye]			2.25007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33275518	Eh
Final Single Point Energy	-1686.36447822
Nuclear Repulsion	2825.62846502	Eh
Dispersion correction	-0.031723032	Eh

Report data

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