picarbutrazox_E_CONF449_water

Title:	picarbutrazox_E_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401144
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_CONF449_water
O	-3.540079	2.984777	-0.674792
O	2.722444	0.166350	-0.252594
O	-3.799619	1.410320	-2.279933
N	-1.767496	1.901102	-1.358074
N	0.349208	1.150337	-1.610966
N	1.656970	-3.846077	0.277849
N	2.466813	-1.152590	-0.140336
N	2.207222	-3.657009	2.341866
N	1.534025	-5.035761	0.843737
N	1.862352	-4.908181	2.069933
C	-4.929231	3.434114	-0.618720
C	-5.846848	2.306835	-0.169408
C	-4.885715	4.521011	0.444982
C	-5.358700	4.032246	-1.950428
C	-3.115425	2.046314	-1.507495
C	-0.900208	1.061314	-2.044713
C	1.291564	0.409166	-2.184786
C	2.369336	-1.567669	1.061706
C	2.532742	-0.755559	2.286159
C	2.677997	0.547091	-1.624781
C	-1.272243	0.216086	-3.093832
C	2.080314	-2.987780	1.216922
C	1.027264	-0.459941	-3.228183
C	-0.281612	-0.544401	-3.682863
C	3.726008	-0.083134	2.537463
C	1.482000	-0.661859	3.194958
C	3.865559	0.671486	3.692324
C	1.621577	0.104263	4.342304
C	2.813649	0.770073	4.593552
C	1.338624	-3.660731	-1.123886
H	-5.964720	1.527309	-0.918834
H	-6.836028	2.718318	0.032249
H	-5.486248	1.851471	0.753845
H	-4.554403	4.125954	1.406440
H	-4.219450	5.335498	0.156795
H	-5.882109	4.939412	0.582310
H	-4.650306	4.790148	-2.287941
H	-6.324490	4.521200	-1.820776
H	-5.473474	3.289164	-2.736542
H	-1.315486	2.477772	-0.661399
H	3.393442	-0.038471	-2.206073
H	2.999567	1.588671	-1.634370
H	-2.288150	0.152609	-3.444241
H	1.816904	-1.054839	-3.665867
H	-0.535261	-1.209387	-4.497691
H	4.552954	-0.162307	1.843480
H	0.552041	-1.182384	3.002970
H	4.798272	1.184005	3.887494
H	0.799233	0.178027	5.041655
H	2.924155	1.362709	5.492112
H	0.624779	-2.850584	-1.241329
H	2.235982	-3.441472	-1.694625
H	0.897318	-4.584196	-1.484340

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	1.461092
O1	C15	1.324552
O2	C20	1.424723
O2	N7	1.348166
O3	C15	1.212135
N4	C15	1.363938
N4	C16	1.388850
N4	H40	1.011048
N5	C16	1.325557
N5	C17	1.329150
N6	N9	1.323137
N6	C30	1.449330
N6	C22	1.340803
N7	C18	1.275420
N8	C22	1.315094
N8	N10	1.326014
N9	N10	1.275787
C11	C12	1.521401
C11	C13	1.521414
C11	C14	1.521727
C12	H32	1.090166
C12	H33	1.090773
C12	H31	1.087747
C13	H35	1.091032
C13	H34	1.090981
C13	H36	1.089367
C14	H37	1.090941
C14	H38	1.090246
C14	H39	1.087805
C16	C21	1.397666
C17	C23	1.383430
C17	C20	1.501608
C18	C19	1.478347
C18	C22	1.457512
C19	C26	1.392391
C19	C25	1.392549
C20	H42	1.090132
C20	H41	1.092083
C21	H43	1.076514
C21	C24	1.380814
C23	H44	1.081204
C23	C24	1.388173
C24	H45	1.081891
C25	C27	1.386589
C25	H46	1.082460
C26	C28	1.386661
C26	H47	1.082880
C27	H48	1.081998
C27	C29	1.388685
C28	H49	1.082027
C28	C29	1.388331
C29	H50	1.082053
C30	H53	1.085111
C30	H52	1.085849
C30	H51	1.086143

Solvation input


CPCM Dielectric	-0.05061185Eh
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	-1384.99804122	Eh
Nuclear Repulsion	2817.21490087	Eh
Electronic Energy	-4202.21294209	Eh
One Electron Energy	-7484.30114060	Eh
Two Electron Energy	3282.08819851	Eh
Potential Energy	-2764.22533013	Eh
Kinetic Energy	1379.22728890	Eh
Virial Ratio	2.00418405
Dispersion correction	-0.025356978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.14073	26.77763	-0.36311
y	24.25036	-21.55366	2.69670
z	-5.86913	3.81409	-2.05503
μ [Debye]			8.66719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99804122	Eh
Final Single Point Energy	-1385.0233982
CPCM Dielectric	-0.05061185	Eh
Nuclear Repulsion	2817.21490087	Eh
Dispersion correction	-0.025356978	Eh

Report data

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