picarbutrazox_E_CONF41_water

Title:	picarbutrazox_E_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401156
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF41_water
O	-4.785604	2.024056	-1.426408
O	2.441863	1.041739	1.209576
O	-3.578776	1.217487	-3.162242
N	-2.614231	1.900380	-1.205975
N	-0.520873	1.956479	-0.355710
N	0.365548	-2.563495	1.478311
N	1.717822	-0.072677	1.437533
N	2.060696	-3.421030	2.472950
N	0.042154	-3.790211	1.851217
N	1.058815	-4.289084	2.439043
C	-6.104104	1.923694	-2.046378
C	-6.450341	0.473068	-2.348044
C	-7.026732	2.460340	-0.961626
C	-6.190135	2.807422	-3.282651
C	-3.666969	1.671543	-2.041315
C	-1.264063	1.651584	-1.415240
C	0.789600	1.764289	-0.404001
C	2.406603	-1.117079	1.684524
C	3.877008	-1.203728	1.795754
C	1.566369	2.101256	0.838878
C	-0.718528	1.136032	-2.589594
C	1.626542	-2.335269	1.873235
C	1.432682	1.265515	-1.527592
C	0.652647	0.951491	-2.627500
C	4.573309	-0.386497	2.683669
C	4.575742	-2.113536	1.005528
C	5.953131	-0.483493	2.779169
C	5.956647	-2.197958	1.095235
C	6.647588	-1.384291	1.982884
C	-0.586338	-1.736722	0.762013
H	-7.504191	0.411578	-2.621453
H	-6.301479	-0.156943	-1.469927
H	-5.875535	0.060011	-3.174245
H	-6.787937	3.494467	-0.709026
H	-8.057934	2.432729	-1.311759
H	-6.966868	1.859651	-0.052909
H	-5.626159	2.417941	-4.127434
H	-5.842116	3.818797	-3.067126
H	-7.233215	2.879136	-3.592461
H	-2.825807	2.275762	-0.291299
H	2.221949	2.956949	0.672962
H	0.885127	2.343091	1.657146
H	-1.324377	0.887756	-3.444154
H	2.505070	1.126487	-1.543239
H	1.109905	0.559773	-3.526409
H	4.041927	0.311167	3.317476
H	4.042966	-2.752424	0.312587
H	6.486457	0.146962	3.478110
H	6.491990	-2.902860	0.473258
H	7.724704	-1.455385	2.057648
H	-0.960741	-0.944010	1.401935
H	-0.118862	-1.307938	-0.119850
H	-1.409430	-2.374860	0.457499

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.460437
O1	C15	1.324281
O2	C20	1.423546
O2	N7	1.348378
O3	C15	1.212610
N4	H40	1.011093
N4	C15	1.363238
N4	C16	1.388757
N5	C16	1.329623
N5	C17	1.325371
N6	N9	1.322299
N6	C22	1.340954
N6	C30	1.450077
N7	C18	1.275225
N8	C22	1.314163
N8	N10	1.326059
N9	N10	1.275936
C11	C14	1.522087
C11	C13	1.521814
C11	C12	1.521578
C12	H31	1.090474
C12	H33	1.087946
C12	H32	1.090946
C13	H36	1.090953
C13	H35	1.089373
C13	H34	1.090985
C14	H38	1.091076
C14	H39	1.090477
C14	H37	1.087852
C16	C21	1.393739
C17	C20	1.503883
C17	C23	1.387367
C18	C19	1.477150
C18	C22	1.458799
C19	C25	1.393232
C19	C26	1.392996
C20	H42	1.091850
C20	H41	1.090653
C21	H43	1.076553
C21	C24	1.384057
C23	H44	1.081476
C23	C24	1.384508
C24	H45	1.081927
C25	H46	1.082041
C25	C27	1.386520
C26	C28	1.386388
C26	H47	1.082680
C27	C29	1.388444
C27	H48	1.081864
C28	H49	1.081820
C28	C29	1.388299
C29	H50	1.082046
C30	H51	1.085389
C30	H52	1.086311
C30	H53	1.085094

Solvation input


CPCM Dielectric	-0.04712536Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99776359	Eh
Nuclear Repulsion	2802.89944705	Eh
Electronic Energy	-4187.89721064	Eh
One Electron Energy	-7455.04580645	Eh
Two Electron Energy	3267.14859581	Eh
Potential Energy	-2764.22391442	Eh
Kinetic Energy	1379.22615083	Eh
Virial Ratio	2.00418467
Dispersion correction	-0.026147947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.45974	28.83950	-0.62024
y	14.89960	-11.91489	2.98471
z	-14.88711	13.68276	-1.20435
μ [Debye]			8.33137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99776359	Eh
Final Single Point Energy	-1385.02391154
CPCM Dielectric	-0.04712536	Eh
Nuclear Repulsion	2802.89944705	Eh
Dispersion correction	-0.026147947	Eh

Report data

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