picarbutrazox_Z_CONF349_water

Title:	picarbutrazox_Z_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400784
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_CONF349_water
O	-6.263780	0.283802	-0.535297
O	1.666704	-0.044888	-0.517368
O	-5.620546	-1.519212	0.670947
N	-4.136866	-0.228378	-0.492709
N	-1.885961	-0.132841	-0.681300
N	3.455681	-0.456562	1.816309
N	2.643073	0.757053	-0.994982
N	4.650596	-1.599881	0.455130
N	3.836215	-1.555850	2.443098
N	4.547747	-2.226712	1.623836
C	-7.682953	0.248469	-0.188198
C	-8.247349	1.429951	-0.963433
C	-8.332292	-1.041770	-0.667487
C	-7.875618	0.470177	1.305005
C	-5.379419	-0.573589	-0.048160
C	-2.913322	-0.810115	-0.186412
C	-0.648947	-0.568299	-0.470311
C	3.779203	0.536425	-0.456580
C	4.943347	1.321183	-0.890989
C	0.414821	0.285414	-1.096773
C	-2.750031	-1.977782	0.560407
C	3.957637	-0.493810	0.580133
C	-0.377187	-1.720393	0.249713
C	-1.458184	-2.419136	0.768074
C	6.101323	1.350002	-0.113979
C	4.900245	2.069215	-2.071119
C	7.193042	2.110914	-0.507221
C	5.990479	2.828308	-2.456828
C	7.142276	2.851500	-1.677957
C	2.580511	0.511307	2.441003
H	-8.101607	1.309675	-2.037868
H	-7.784377	2.368238	-0.654372
H	-9.318149	1.509941	-0.779509
H	-8.127642	-1.216119	-1.724702
H	-8.014946	-1.915248	-0.102230
H	-9.413042	-0.954277	-0.552852
H	-7.345895	1.362750	1.641104
H	-7.549908	-0.375215	1.907567
H	-8.936501	0.623255	1.504846
H	-4.066005	0.604157	-1.062201
H	0.440104	0.113567	-2.177909
H	0.182368	1.339920	-0.930134
H	-3.584236	-2.525667	0.963043
H	0.628805	-2.080173	0.402874
H	-1.292419	-3.322671	1.339654
H	6.162978	0.790334	0.810291
H	4.015183	2.053472	-2.692380
H	8.083485	2.122533	0.106948
H	5.944100	3.400703	-3.373748
H	7.994597	3.442555	-1.985910
H	1.549243	0.170170	2.395230
H	2.877885	0.639294	3.477029
H	2.674699	1.464131	1.929577

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	1.461430
O1	C15	1.324582
O2	N7	1.350748
O2	C20	1.418457
O3	C15	1.212213
N4	H40	1.011166
N4	C15	1.364087
N4	C16	1.388991
N5	C17	1.328286
N5	C16	1.326305
N6	C22	1.334720
N6	N9	1.321403
N6	C30	1.446698
N7	C18	1.276458
N8	C22	1.311187
N8	N10	1.330176
N9	N10	1.275744
C11	C14	1.521818
C11	C12	1.521654
C11	C13	1.521866
C12	H32	1.090983
C12	H33	1.089421
C12	H31	1.090925
C13	H35	1.087744
C13	H36	1.090329
C13	H34	1.090863
C14	H38	1.088051
C14	H39	1.090340
C14	H37	1.090988
C16	C21	1.395654
C17	C23	1.385499
C17	C20	1.500961
C18	C22	1.472412
C18	C19	1.469622
C19	C25	1.394806
C19	C26	1.397897
C20	H42	1.092605
C20	H41	1.095000
C21	C24	1.380865
C21	H43	1.076193
C23	C24	1.387622
C23	H44	1.079315
C24	H45	1.081923
C25	H46	1.082268
C25	C27	1.387615
C26	C28	1.383331
C26	H47	1.081456
C27	H48	1.081770
C27	C29	1.386242
C28	C29	1.390616
C28	H49	1.081910
C29	H50	1.081958
C30	H52	1.085432
C30	H51	1.087191
C30	H53	1.085496

Solvation input


CPCM Dielectric	-0.04657286Eh
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	-1384.99856029	Eh
Nuclear Repulsion	2705.10087714	Eh
Electronic Energy	-4090.09943743	Eh
One Electron Energy	-7259.26753241	Eh
Two Electron Energy	3169.16809498	Eh
Potential Energy	-2764.19946783	Eh
Kinetic Energy	1379.20090755	Eh
Virial Ratio	2.00420363
Dispersion correction	-0.024792818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.02772	38.33656	-1.69116
y	10.66372	-7.42333	3.24039
z	-0.41777	0.24745	-0.17031
μ [Debye]			9.30074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99856029	Eh
Final Single Point Energy	-1385.0233531
CPCM Dielectric	-0.04657286	Eh
Nuclear Repulsion	2705.10087714	Eh
Dispersion correction	-0.024792818	Eh

Report data

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