picarbutrazox_Z_CONF339_water

Title:	picarbutrazox_Z_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400785
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_CONF339_water
O	-6.130120	0.276594	1.390781
O	1.704463	0.023591	0.193943
O	-5.671629	-1.572017	0.165295
N	-4.038007	-0.199975	0.987505
N	-1.788533	-0.078907	0.842965
N	3.136336	-0.333900	-2.356321
N	2.757315	0.783228	0.567644
N	4.366399	-1.635522	-1.181306
N	3.316274	-1.446062	-3.046890
N	4.051952	-2.210735	-2.339125
C	-7.586915	0.166361	1.385727
C	-8.034516	-1.100601	2.099402
C	-8.015286	1.390792	2.182170
C	-8.133455	0.251106	-0.032018
C	-5.329984	-0.590721	0.789818
C	-2.867455	-0.776980	0.515398
C	-0.589514	-0.507717	0.467911
C	3.805841	0.545028	-0.120846
C	5.044662	1.279111	0.170410
C	0.540159	0.369208	0.924230
C	-2.798975	-1.957889	-0.225157
C	3.783960	-0.461500	-1.196269
C	-0.408580	-1.673126	-0.259381
C	-1.544365	-2.392366	-0.605132
C	5.109741	2.169341	1.247611
C	6.172506	1.108887	-0.631981
C	6.275263	2.864954	1.510550
C	7.341816	1.805202	-0.359607
C	7.398847	2.683072	0.710964
C	2.277290	0.728898	-2.832116
H	-7.815233	-2.005567	1.536555
H	-9.114526	-1.059912	2.244313
H	-7.573966	-1.181610	3.084903
H	-9.101945	1.419812	2.254341
H	-7.614331	1.367804	3.196558
H	-7.688444	2.314505	1.702123
H	-7.718451	1.109036	-0.562974
H	-9.214362	0.386159	0.015166
H	-7.942769	-0.646533	-0.616233
H	-3.890949	0.649326	1.515991
H	0.280400	1.417729	0.758844
H	0.708747	0.228543	1.996853
H	-3.677193	-2.519011	-0.495540
H	0.570434	-2.027256	-0.544432
H	-1.450553	-3.305785	-1.177530
H	4.246706	2.317885	1.882136
H	6.154233	0.436882	-1.479706
H	6.310406	3.550510	2.347004
H	8.208053	1.656472	-0.990427
H	8.311060	3.224443	0.924021
H	2.448451	0.875719	-3.893831
H	1.234586	0.472794	-2.660514
H	2.519022	1.647704	-2.306949

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	1.460968
O1	C15	1.324239
O2	N7	1.350999
O2	C20	1.417171
O3	C15	1.212309
N4	H40	1.011057
N4	C15	1.364173
N4	C16	1.387808
N5	C17	1.327475
N5	C16	1.326152
N6	C22	1.334698
N6	N9	1.321426
N6	C30	1.447025
N7	C18	1.276779
N8	C22	1.310644
N8	N10	1.330523
N9	N10	1.275491
C11	C14	1.521804
C11	C13	1.522187
C11	C12	1.521470
C12	H33	1.090817
C12	H32	1.090448
C12	H31	1.088047
C13	H36	1.091108
C13	H34	1.089440
C13	H35	1.090998
C14	H38	1.090333
C14	H37	1.090957
C14	H39	1.087853
C16	C21	1.395585
C17	C23	1.385593
C17	C20	1.501128
C18	C22	1.473130
C18	C19	1.469144
C19	C26	1.394575
C19	C25	1.398966
C20	H41	1.092805
C20	H42	1.094865
C21	C24	1.381013
C21	H43	1.076676
C23	C24	1.388113
C23	H44	1.079412
C24	H45	1.082023
C25	C27	1.382554
C25	H46	1.081442
C26	C28	1.387922
C26	H47	1.081925
C27	C29	1.390992
C27	H48	1.082071
C28	C29	1.385652
C28	H49	1.081860
C29	H50	1.081947
C30	H52	1.087322
C30	H51	1.085399
C30	H53	1.085559

Solvation input


CPCM Dielectric	-0.04603984Eh
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	-1384.99790350	Eh
Nuclear Repulsion	2706.32116888	Eh
Electronic Energy	-4091.31907239	Eh
One Electron Energy	-7261.79083466	Eh
Two Electron Energy	3170.47176228	Eh
Potential Energy	-2764.20503010	Eh
Kinetic Energy	1379.20712660	Eh
Virial Ratio	2.00419863
Dispersion correction	-0.024794382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.83050	37.45497	-1.37553
y	10.21538	-6.85628	3.35910
z	7.42121	-6.90514	0.51607
μ [Debye]			9.31907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9979035	Eh
Final Single Point Energy	-1385.02269788
CPCM Dielectric	-0.04603984	Eh
Nuclear Repulsion	2706.32116888	Eh
Dispersion correction	-0.024794382	Eh

Report data

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