picarbutrazox_Z_CONF77_water

Title:	picarbutrazox_Z_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400756
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_Z_CONF77_water
O	-4.593630	0.122607	0.146347
O	1.920930	-1.656932	1.168067
O	-4.177967	-0.666247	-1.934106
N	-2.747271	-0.999384	-0.183188
N	-0.736200	-1.989439	0.098295
N	1.680458	1.179373	2.324176
N	2.554696	-1.018406	0.157314
N	3.715911	0.707641	2.794794
N	1.894617	1.537496	3.578538
N	3.109084	1.255501	3.845239
C	-5.893334	0.729746	-0.130232
C	-6.901795	-0.322161	-0.569005
C	-6.294262	1.295091	1.224427
C	-5.757657	1.856706	-1.142620
C	-3.882889	-0.520463	-0.767131
C	-1.729400	-1.757053	-0.747633
C	0.309735	-2.704541	-0.301695
C	2.995749	0.133049	0.482468
C	3.694556	0.942919	-0.526629
C	1.402568	-2.901031	0.709200
C	-1.732022	-2.253328	-2.053899
C	2.812567	0.660516	1.846283
C	0.407274	-3.235439	-1.575145
C	-0.642486	-3.002159	-2.453306
C	3.768020	0.508669	-1.854222
C	4.284575	2.157980	-0.181247
C	4.422142	1.270166	-2.804426
C	4.943748	2.916848	-1.138910
C	5.015440	2.477541	-2.451065
C	0.378567	1.302207	1.704843
H	-6.708967	-0.710130	-1.566795
H	-7.895177	0.127403	-0.581030
H	-6.928202	-1.158075	0.131710
H	-7.266871	1.779395	1.145204
H	-6.372546	0.509793	1.977653
H	-5.578380	2.039914	1.575228
H	-6.697495	2.407958	-1.185359
H	-5.541840	1.502471	-2.148481
H	-4.978224	2.559647	-0.844913
H	-2.598874	-0.774665	0.791782
H	1.016408	-3.386875	1.605606
H	2.204186	-3.521167	0.302747
H	-2.545720	-2.071633	-2.734778
H	1.275492	-3.807480	-1.871668
H	-0.611791	-3.400097	-3.458879
H	3.306201	-0.424476	-2.146301
H	4.242164	2.526325	0.835013
H	4.467249	0.922232	-3.827816
H	5.400590	3.854740	-0.852676
H	5.527765	3.070417	-3.197050
H	-0.261401	0.476652	2.005347
H	-0.070580	2.241940	2.010058
H	0.494058	1.299088	0.625312

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	1.460939
O1	C15	1.324060
O2	C20	1.423742
O2	N7	1.353143
O3	C15	1.212499
N4	C15	1.363812
N4	H40	1.011478
N4	C16	1.388784
N5	C17	1.328662
N5	C16	1.325158
N6	N9	1.321946
N6	C30	1.446921
N6	C22	1.333891
N7	C18	1.275187
N8	C22	1.310696
N8	N10	1.331099
N9	N10	1.274983
C11	C14	1.520979
C11	C13	1.521663
C11	C12	1.521849
C12	H33	1.091078
C12	H31	1.087790
C12	H32	1.090440
C13	H34	1.089401
C13	H36	1.091013
C13	H35	1.090949
C14	H39	1.090996
C14	H38	1.088033
C14	H37	1.090413
C16	C21	1.397364
C17	C23	1.383127
C17	C20	1.501599
C18	C19	1.470543
C18	C22	1.473692
C19	C26	1.394197
C19	C25	1.398740
C20	H42	1.091954
C20	H41	1.090279
C21	C24	1.381073
C21	H43	1.076436
C23	H44	1.081184
C23	C24	1.388374
C24	H45	1.081884
C25	H46	1.081363
C25	C27	1.382259
C26	C28	1.388347
C26	H47	1.081786
C27	C29	1.390907
C27	H48	1.081859
C28	C29	1.385598
C28	H49	1.081793
C29	H50	1.081884
C30	H53	1.085696
C30	H52	1.085351
C30	H51	1.086924

Solvation input


CPCM Dielectric	-0.04858642Eh
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	-1384.99796469	Eh
Nuclear Repulsion	2835.66355507	Eh
Electronic Energy	-4220.66151976	Eh
One Electron Energy	-7520.57141344	Eh
Two Electron Energy	3299.90989368	Eh
Potential Energy	-2764.21747537	Eh
Kinetic Energy	1379.21951067	Eh
Virial Ratio	2.00418966
Dispersion correction	-0.025912738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.24902	31.97944	-2.26958
y	6.98294	-6.98906	-0.00612
z	-10.77057	8.52313	-2.24745
μ [Debye]			8.11866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99796469	Eh
Final Single Point Energy	-1385.02387743
CPCM Dielectric	-0.04858642	Eh
Nuclear Repulsion	2835.66355507	Eh
Dispersion correction	-0.025912738	Eh

Report data

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