picarbutrazox_Z_CONF99_water

Title:	picarbutrazox_Z_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400747
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_CONF99_water
O	-4.197376	0.255085	-0.113308
O	2.073229	-1.259308	1.547617
O	-4.245989	-1.731016	-1.199705
N	-2.463699	-1.060999	0.064299
N	-0.474715	-1.943458	0.666987
N	1.504541	1.796281	1.862868
N	2.562640	-0.855838	0.351053
N	3.558292	1.554943	2.420382
N	1.695632	2.468799	2.984417
N	2.921240	2.320352	3.304318
C	-5.517040	0.733556	-0.517146
C	-5.597797	2.095053	0.157326
C	-5.596900	0.898701	-2.027598
C	-6.609588	-0.178363	0.020706
C	-3.702156	-0.915088	-0.486765
C	-1.574053	-2.120416	-0.053726
C	0.483043	-2.859969	0.631563
C	2.865422	0.383011	0.330978
C	3.419791	0.978137	-0.892717
C	1.688903	-2.621068	1.497115
C	-1.781884	-3.257409	-0.836275
C	2.662382	1.229020	1.521761
C	0.383161	-4.015688	-0.123980
C	-0.778496	-4.207710	-0.856697
C	3.775694	2.326237	-0.920941
C	3.591289	0.208648	-2.048488
C	4.295327	2.892886	-2.076397
C	4.109077	0.778392	-3.196701
C	4.464723	2.123270	-3.216392
C	0.204679	1.683897	1.234757
H	-4.811660	2.763710	-0.196335
H	-5.516402	2.009086	1.241791
H	-6.556600	2.560250	-0.068811
H	-4.760428	1.489523	-2.403592
H	-5.620528	-0.049492	-2.560139
H	-6.514040	1.434006	-2.274718
H	-6.492776	-0.341986	1.092906
H	-6.641477	-1.144738	-0.477780
H	-7.576427	0.300886	-0.135124
H	-2.131198	-0.308647	0.652558
H	1.459746	-2.880770	2.532345
H	2.523501	-3.247440	1.173844
H	-2.678973	-3.401120	-1.413596
H	1.188063	-4.737723	-0.141167
H	-0.902834	-5.097562	-1.459281
H	3.656973	2.950940	-0.045182
H	3.317315	-0.837737	-2.050096
H	4.567458	3.940121	-2.079651
H	4.235537	0.170563	-4.083111
H	4.869680	2.565463	-4.116971
H	0.317231	1.741204	0.155259
H	-0.256066	0.737757	1.506839
H	-0.416307	2.506738	1.573861

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	1.460662
O1	C15	1.324393
O2	N7	1.354281
O2	C20	1.415856
O3	C15	1.212343
N4	H40	1.011256
N4	C16	1.388440
N4	C15	1.363355
N5	C16	1.326381
N5	C17	1.326102
N6	C30	1.448031
N6	C22	1.333692
N6	N9	1.321616
N7	C18	1.275471
N8	C22	1.310115
N8	N10	1.331551
N9	N10	1.275338
C11	C13	1.521550
C11	C12	1.521548
C11	C14	1.521362
C12	H32	1.090908
C12	H33	1.089426
C12	H31	1.090958
C13	H35	1.087763
C13	H36	1.090305
C13	H34	1.090930
C14	H38	1.087835
C14	H37	1.090885
C14	H39	1.090294
C16	C21	1.395826
C17	C20	1.503447
C17	C23	1.384380
C18	C19	1.469330
C18	C22	1.474761
C19	C25	1.394574
C19	C26	1.399047
C20	H41	1.091631
C20	H42	1.092428
C21	C24	1.382128
C21	H43	1.076439
C23	H44	1.081433
C23	C24	1.386793
C24	H45	1.081852
C25	C27	1.387872
C25	H46	1.082267
C26	C28	1.382427
C26	H47	1.081659
C27	C29	1.385854
C27	H48	1.082020
C28	H49	1.082207
C28	C29	1.391247
C29	H50	1.081928
C30	H51	1.086862
C30	H53	1.085211
C30	H52	1.086966

Solvation input


CPCM Dielectric	-0.05037631Eh
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	-1384.99776194	Eh
Nuclear Repulsion	2853.43276712	Eh
Electronic Energy	-4238.43052906	Eh
One Electron Energy	-7556.00840399	Eh
Two Electron Energy	3317.57787493	Eh
Potential Energy	-2764.21652764	Eh
Kinetic Energy	1379.21876570	Eh
Virial Ratio	2.00419005
Dispersion correction	-0.026110296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.78471	30.72743	-2.05727
y	4.33314	-4.75376	-0.42061
z	-13.24396	10.92004	-2.32392
μ [Debye]			7.96110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99776194	Eh
Final Single Point Energy	-1385.02387224
CPCM Dielectric	-0.05037631	Eh
Nuclear Repulsion	2853.43276712	Eh
Dispersion correction	-0.026110296	Eh

Report data

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