picarbutrazox_Z_CONF195_water

Title:	picarbutrazox_Z_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400832
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_CONF195_water
O	-5.790446	0.724242	0.289388
O	1.636295	-1.308676	-1.557072
O	-4.801384	-0.031621	2.179811
N	-3.780038	-0.119918	0.136850
N	-1.768296	-0.789922	-0.646118
N	4.594010	-1.661262	-1.800441
N	1.939520	-0.064272	-1.112029
N	4.517891	-1.742958	0.338372
N	5.365957	-2.660458	-1.410341
N	5.311782	-2.699031	-0.136424
C	-7.052198	1.153782	0.887176
C	-7.821638	1.698278	-0.307374
C	-7.799273	-0.028348	1.486867
C	-6.818616	2.262972	1.902477
C	-4.804670	0.178800	0.985593
C	-2.547118	-0.690114	0.425719
C	-0.557566	-1.316895	-0.525334
C	3.139925	0.043940	-0.695570
C	3.596421	1.336391	-0.164514
C	0.242628	-1.408751	-1.795569
C	-2.137139	-1.111474	1.689819
C	4.066222	-1.100315	-0.711240
C	-0.057592	-1.777682	0.683607
C	-0.872469	-1.661267	1.797819
C	2.674462	2.336064	0.159791
C	4.956622	1.587680	0.009633
C	3.109838	3.558084	0.638844
C	5.387874	2.815724	0.490767
C	4.468263	3.803521	0.806596
C	4.382642	-1.355294	-3.198864
H	-8.798610	2.053760	0.018255
H	-7.981813	0.929245	-1.064429
H	-7.300011	2.536694	-0.771462
H	-8.804846	0.293063	1.759576
H	-7.898655	-0.838441	0.763013
H	-7.328051	-0.420056	2.385756
H	-6.226715	3.072236	1.472480
H	-6.326174	1.915477	2.808037
H	-7.782252	2.681191	2.194654
H	-3.906806	0.114445	-0.838458
H	0.107227	-2.386396	-2.262024
H	-0.085877	-0.647960	-2.506880
H	-2.765632	-1.019279	2.558612
H	0.930827	-2.209030	0.761106
H	-0.523390	-2.001216	2.763843
H	1.614436	2.155650	0.044362
H	5.695496	0.836004	-0.235733
H	2.385718	4.322120	0.888411
H	6.446828	2.996418	0.617739
H	4.804916	4.759764	1.184369
H	4.128646	-0.304848	-3.302882
H	5.300735	-1.549577	-3.743356
H	3.581701	-1.968197	-3.603449

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	1.324373
O1	C11	1.460778
O2	N7	1.355931
O2	C20	1.417464
O3	C15	1.212619
N4	H40	1.011050
N4	C16	1.388762
N4	C15	1.363623
N5	C17	1.325955
N5	C16	1.328668
N6	C30	1.447024
N6	N9	1.321542
N6	C22	1.334009
N7	C18	1.275194
N8	N10	1.330327
N8	C22	1.310984
N9	N10	1.275652
C11	C12	1.521665
C11	C14	1.521742
C11	C13	1.521572
C12	H33	1.091061
C12	H31	1.089438
C12	H32	1.090963
C13	H36	1.087882
C13	H35	1.090913
C13	H34	1.090345
C14	H37	1.090941
C14	H38	1.087792
C14	H39	1.090353
C16	C21	1.394122
C17	C23	1.387025
C17	C20	1.504076
C18	C19	1.469979
C18	C22	1.472274
C19	C26	1.394138
C19	C25	1.398044
C20	H41	1.091652
C20	H42	1.092100
C21	C24	1.383230
C21	H43	1.076246
C23	H44	1.081221
C23	C24	1.385296
C24	H45	1.081954
C25	H46	1.081447
C25	C27	1.382887
C26	C28	1.387646
C26	H47	1.082200
C27	C29	1.390575
C27	H48	1.081843
C28	C29	1.386065
C28	H49	1.081737
C29	H50	1.081873
C30	H52	1.084948
C30	H53	1.086667
C30	H51	1.085712

Solvation input


CPCM Dielectric	-0.04762857Eh
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	-1384.99903453	Eh
Nuclear Repulsion	2752.44089240	Eh
Electronic Energy	-4137.43992693	Eh
One Electron Energy	-7354.66202955	Eh
Two Electron Energy	3217.22210262	Eh
Potential Energy	-2764.21802709	Eh
Kinetic Energy	1379.21899256	Eh
Virial Ratio	2.00419081
Dispersion correction	-0.025011270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.67220	36.19327	-1.47893
y	14.67063	-12.64456	2.02608
z	1.41922	-3.90710	-2.48788
μ [Debye]			8.98005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99903453	Eh
Final Single Point Energy	-1385.0240458
CPCM Dielectric	-0.04762857	Eh
Nuclear Repulsion	2752.4408924	Eh
Dispersion correction	-0.025011270	Eh

Report data

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