picarbutrazox_Z_CONF264_water

Title:	picarbutrazox_Z_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400806
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_CONF264_water
O	-5.190765	0.721732	1.455116
O	1.994831	-1.924951	0.440740
O	-4.938056	0.320237	-0.757721
N	-3.437919	-0.413134	0.800530
N	-1.411622	-1.415790	0.738568
N	4.886591	-1.675774	-0.184574
N	1.994426	-0.570186	0.452642
N	4.231257	-0.976716	-2.100160
N	5.636943	-2.259527	-1.101994
N	5.236740	-1.836275	-2.237038
C	-6.435795	1.482417	1.367077
C	-6.229329	2.766470	0.577123
C	-7.555818	0.625868	0.794867
C	-6.731717	1.814886	2.822098
C	-4.570709	0.227614	0.393988
C	-2.459573	-1.019169	0.022807
C	-0.395259	-2.007053	0.126985
C	2.985289	-0.054766	-0.162447
C	3.079920	1.409635	-0.244819
C	0.772478	-2.408328	0.984455
C	-2.536566	-1.201443	-1.356755
C	4.012109	-0.885569	-0.810758
C	-0.373226	-2.236455	-1.241047
C	-1.468290	-1.822440	-1.979449
C	1.956261	2.205033	-0.003275
C	4.295568	2.023954	-0.541135
C	2.055265	3.583780	-0.046883
C	4.388704	3.407684	-0.585392
C	3.272164	4.190892	-0.336369
C	5.046657	-1.952325	1.226436
H	-7.123266	3.383805	0.669222
H	-6.060548	2.592985	-0.483386
H	-5.391375	3.341029	0.974491
H	-7.430307	0.409061	-0.263466
H	-7.644800	-0.316944	1.336425
H	-8.499636	1.159591	0.908993
H	-5.932667	2.409602	3.267222
H	-6.865334	0.912171	3.420103
H	-7.652138	2.394304	2.884612
H	-3.223962	-0.391423	1.788622
H	0.637377	-2.054150	2.008114
H	0.889348	-3.492484	1.007173
H	-3.387717	-0.878563	-1.931143
H	0.469789	-2.722865	-1.712504
H	-1.497450	-1.981786	-3.049145
H	1.001797	1.743711	0.211448
H	5.183342	1.433234	-0.727630
H	1.177773	4.188317	0.140285
H	5.339027	3.871295	-0.813623
H	3.345998	5.269641	-0.371370
H	4.670948	-1.111830	1.802007
H	4.506039	-2.854699	1.499925
H	6.102589	-2.080672	1.441564

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	1.461674
O1	C15	1.324619
O2	N7	1.354817
O2	C20	1.422472
O3	C15	1.212418
N4	C16	1.388990
N4	H40	1.011224
N4	C15	1.363469
N5	C16	1.329595
N5	C17	1.325375
N6	N9	1.321157
N6	C22	1.334634
N6	C30	1.446738
N7	C18	1.275069
N8	C22	1.311065
N8	N10	1.329877
N9	N10	1.275786
C11	C14	1.521575
C11	C12	1.521660
C11	C13	1.521694
C12	H33	1.090957
C12	H32	1.087779
C12	H31	1.090279
C13	H34	1.087579
C13	H36	1.090265
C13	H35	1.090916
C14	H37	1.091010
C14	H39	1.089407
C14	H38	1.091035
C16	C21	1.393680
C17	C23	1.387308
C17	C20	1.503292
C18	C19	1.469765
C18	C22	1.471360
C19	C25	1.397716
C19	C26	1.393912
C20	H41	1.091592
C20	H42	1.090674
C21	H43	1.076397
C21	C24	1.383690
C23	H44	1.081453
C23	C24	1.384128
C24	H45	1.081892
C25	C27	1.382985
C25	H46	1.081631
C26	C28	1.387567
C26	H47	1.082531
C27	H48	1.081891
C27	C29	1.390407
C28	H49	1.081729
C28	C29	1.386394
C29	H50	1.081839
C30	H51	1.085758
C30	H53	1.085240
C30	H52	1.086896

Solvation input


CPCM Dielectric	-0.04870753Eh
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	-1384.99831249	Eh
Nuclear Repulsion	2780.80649420	Eh
Electronic Energy	-4165.80480669	Eh
One Electron Energy	-7411.54548408	Eh
Two Electron Energy	3245.74067739	Eh
Potential Energy	-2764.22894163	Eh
Kinetic Energy	1379.23062915	Eh
Virial Ratio	2.00418181
Dispersion correction	-0.025086676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.54072	33.60454	-0.93618
y	14.48269	-13.70736	0.77533
z	13.47963	-10.15113	3.32850
μ [Debye]			9.00690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99831249	Eh
Final Single Point Energy	-1385.02339916
CPCM Dielectric	-0.04870753	Eh
Nuclear Repulsion	2780.8064942	Eh
Dispersion correction	-0.025086676	Eh

Report data

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