picarbutrazox_E_CONF482_water

Title:	picarbutrazox_E_CONF482_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401120
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_CONF482_water
O	-5.137457	2.673606	-2.003737
O	1.360073	-1.039429	0.144297
O	-3.460469	4.195439	-2.012576
N	-3.093545	1.960736	-1.707315
N	-1.302177	0.649722	-1.291417
N	2.608676	-4.917963	1.105032
N	1.670137	-2.309364	0.459687
N	3.649019	-4.092493	2.788932
N	3.130232	-5.920008	1.794443
N	3.745315	-5.414961	2.791245
C	-6.248796	3.600646	-2.203147
C	-7.458506	2.677283	-2.214166
C	-6.355189	4.576790	-1.040543
C	-6.127490	4.312566	-3.542476
C	-3.873154	3.059444	-1.918099
C	-1.716787	1.886097	-1.544800
C	-0.008164	0.416584	-1.118827
C	2.571558	-2.416515	1.357046
C	3.251427	-1.302700	2.053317
C	0.363409	-1.015758	-0.872668
C	-0.839619	2.966524	-1.625897
C	2.934684	-3.777325	1.730519
C	0.948218	1.418654	-1.188674
C	0.506596	2.707547	-1.442407
C	4.637941	-1.188809	1.981569
C	2.518268	-0.368015	2.781283
C	5.284124	-0.144187	2.625598
C	3.169863	0.667931	3.433447
C	4.551868	0.783291	3.354664
C	1.843705	-5.175130	-0.098440
H	-8.365249	3.263278	-2.360431
H	-7.559204	2.138462	-1.270796
H	-7.398817	1.948495	-3.023972
H	-7.288830	5.132094	-1.132694
H	-6.378823	4.050689	-0.085333
H	-5.545547	5.303125	-1.018172
H	-7.047713	4.865571	-3.731670
H	-5.999894	3.599325	-4.357722
H	-5.306982	5.026078	-3.571845
H	-3.564744	1.069356	-1.632094
H	-0.516909	-1.580073	-0.560905
H	0.754831	-1.468864	-1.788982
H	-1.179330	3.968687	-1.823721
H	1.999867	1.206032	-1.057281
H	1.215731	3.522495	-1.502812
H	5.213193	-1.912760	1.417717
H	1.441796	-0.455833	2.855534
H	6.361172	-0.058793	2.561577
H	2.595721	1.385950	4.004351
H	5.057633	1.594244	3.862158
H	1.936267	-6.231989	-0.325956
H	0.797333	-4.927396	0.053273
H	2.238584	-4.592991	-0.925411

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	1.324638
O1	C11	1.460904
O2	N7	1.344747
O2	C20	1.424120
O3	C15	1.212320
N4	C15	1.363591
N4	C16	1.388324
N4	H40	1.011061
N5	C16	1.328430
N5	C17	1.326126
N6	C30	1.449020
N6	C22	1.341108
N6	N9	1.323406
N7	C18	1.276438
N8	N10	1.325971
N8	C22	1.315235
N9	N10	1.275545
C11	C14	1.521627
C11	C13	1.521783
C11	C12	1.521880
C12	H33	1.091091
C12	H32	1.091061
C12	H31	1.089480
C13	H36	1.087926
C13	H34	1.090202
C13	H35	1.090764
C14	H39	1.087748
C14	H38	1.090697
C14	H37	1.090146
C16	C21	1.394031
C17	C20	1.500088
C17	C23	1.386971
C18	C22	1.457102
C18	C19	1.479053
C19	C25	1.393033
C19	C26	1.393231
C20	H42	1.094599
C20	H41	1.091150
C21	C24	1.383124
C21	H43	1.076508
C23	H44	1.080943
C23	C24	1.385877
C24	H45	1.081971
C25	C27	1.386925
C25	H46	1.083028
C26	C28	1.386751
C26	H47	1.082597
C27	H48	1.082323
C27	C29	1.388507
C28	C29	1.389047
C28	H49	1.082184
C29	H50	1.082124
C30	H51	1.085026
C30	H52	1.085948
C30	H53	1.085678

Solvation input


CPCM Dielectric	-0.04767204Eh
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	-1384.99662773	Eh
Nuclear Repulsion	2693.34757812	Eh
Electronic Energy	-4078.34420584	Eh
One Electron Energy	-7236.26977169	Eh
Two Electron Energy	3157.92556585	Eh
Potential Energy	-2764.20689590	Eh
Kinetic Energy	1379.21026818	Eh
Virial Ratio	2.00419542
Dispersion correction	-0.023741792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.93895	31.93799	-2.00096
y	24.95310	-23.63162	1.32148
z	-15.11183	12.71870	-2.39314
μ [Debye]			8.61113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99662773	Eh
Final Single Point Energy	-1385.02036952
CPCM Dielectric	-0.04767204	Eh
Nuclear Repulsion	2693.34757812	Eh
Dispersion correction	-0.023741792	Eh

Report data

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