picarbutrazox_E_CONF76_water

Title:	picarbutrazox_E_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401104
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_CONF76_water
O	-4.543158	0.847319	-2.757417
O	2.821095	-0.388231	-0.681491
O	-3.983774	2.535664	-1.357457
N	-2.449504	1.044314	-2.157983
N	-0.228741	0.708802	-1.908307
N	0.253880	-1.861306	2.252128
N	1.980592	-1.016201	0.165475
N	1.934032	-2.809388	3.189419
N	-0.198364	-2.591114	3.258004
N	0.809797	-3.148301	3.806567
C	-5.976082	1.126407	-2.826714
C	-6.622394	0.980182	-1.457003
C	-6.233446	2.494310	-3.441839
C	-6.485927	0.037049	-3.758800
C	-3.701702	1.567638	-2.030887
C	-1.266431	1.465387	-1.564795
C	0.969430	0.984972	-1.414403
C	2.510132	-1.387878	1.264415
C	3.928079	-1.248860	1.653391
C	2.089892	0.065926	-1.815755
C	-1.147663	2.549525	-0.697101
C	1.586538	-2.003916	2.210927
C	1.198058	2.049283	-0.554043
C	0.112595	2.831924	-0.199115
C	4.255977	-0.592892	2.837853
C	4.941152	-1.758865	0.844070
C	5.584710	-0.438061	3.202635
C	6.267781	-1.612962	1.219473
C	6.591987	-0.948196	2.394824
C	-0.658789	-1.086239	1.434150
H	-7.705971	1.015730	-1.574313
H	-6.344316	1.773379	-0.766531
H	-6.371733	0.019456	-1.004497
H	-5.703816	2.605817	-4.389248
H	-7.299803	2.591210	-3.648334
H	-5.952895	3.316610	-2.787105
H	-6.293357	-0.957499	-3.353707
H	-6.023249	0.105023	-4.744456
H	-7.562612	0.140881	-3.888536
H	-2.346141	0.231449	-2.750417
H	1.699508	-0.778266	-2.387572
H	2.826641	0.585936	-2.429250
H	-1.991804	3.154834	-0.414813
H	2.188135	2.257598	-0.171763
H	0.241132	3.670700	0.472196
H	3.473896	-0.193509	3.471204
H	4.698448	-2.286259	-0.069074
H	5.832231	0.079248	4.120118
H	7.049732	-2.018557	0.591328
H	7.628414	-0.831934	2.683011
H	-0.797456	-1.556546	0.465621
H	-1.609615	-1.042278	1.955217
H	-0.275118	-0.078628	1.302899

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	C15	1.324671
O1	C11	1.461494
O2	C20	1.423893
O2	N7	1.348385
O3	C15	1.212496
N4	C15	1.363093
N4	C16	1.388825
N4	H40	1.011144
N5	C16	1.329369
N5	C17	1.325075
N6	N9	1.322472
N6	C22	1.340900
N6	C30	1.450097
N7	C18	1.275235
N8	C22	1.314148
N8	N10	1.326513
N9	N10	1.275840
C11	C13	1.521767
C11	C14	1.521653
C11	C12	1.521581
C12	H31	1.090488
C12	H33	1.091140
C12	H32	1.087769
C13	H36	1.087917
C13	H35	1.090480
C13	H34	1.091112
C14	H38	1.090967
C14	H39	1.089432
C14	H37	1.091013
C16	C21	1.393684
C17	C20	1.503717
C17	C23	1.387533
C18	C19	1.476889
C18	C22	1.458908
C19	C26	1.393349
C19	C25	1.393112
C20	H41	1.091803
C20	H42	1.090681
C21	H43	1.076410
C21	C24	1.384193
C23	H44	1.081566
C23	C24	1.384460
C24	H45	1.082001
C25	C27	1.386568
C25	H46	1.082724
C26	C28	1.386420
C26	H47	1.082073
C27	H48	1.081966
C27	C29	1.388310
C28	H49	1.081906
C28	C29	1.388695
C29	H50	1.082012
C30	H51	1.085572
C30	H53	1.086145
C30	H52	1.085133

Solvation input


CPCM Dielectric	-0.04709683Eh
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	-1384.99766971	Eh
Nuclear Repulsion	2807.51970952	Eh
Electronic Energy	-4192.51737924	Eh
One Electron Energy	-7464.24435943	Eh
Two Electron Energy	3271.72698019	Eh
Potential Energy	-2764.22320788	Eh
Kinetic Energy	1379.22553816	Eh
Virial Ratio	2.00418505
Dispersion correction	-0.026365935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.96008	28.65154	-0.30854
y	11.84477	-9.98948	1.85529
z	-17.71931	15.07018	-2.64913
μ [Debye]			8.25798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99766971	Eh
Final Single Point Energy	-1385.02403565
CPCM Dielectric	-0.04709683	Eh
Nuclear Repulsion	2807.51970952	Eh
Dispersion correction	-0.026365935	Eh

Report data

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