picarbutrazox_Z_CONF217_water

Title:	picarbutrazox_Z_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400823
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_CONF217_water
O	-5.607865	0.757462	0.312023
O	1.672784	-1.503397	-1.518864
O	-4.651327	-0.029355	2.206566
N	-3.668331	-0.240242	0.154278
N	-1.698084	-1.028916	-0.625758
N	4.680342	-1.548270	-1.684434
N	1.843875	-0.210332	-1.148775
N	4.480050	-1.600197	0.447338
N	5.510101	-2.469490	-1.227230
N	5.382627	-2.490098	0.041691
C	-6.828155	1.285636	0.917093
C	-7.577038	1.853610	-0.279657
C	-7.643891	0.169963	1.554297
C	-6.506345	2.399352	1.902700
C	-4.656779	0.152297	1.007637
C	-2.468853	-0.876824	0.446661
C	-0.519030	-1.621703	-0.500788
C	3.018582	0.040175	-0.720216
C	3.349526	1.405655	-0.287520
C	0.296313	-1.757584	-1.757631
C	-2.083553	-1.314144	1.712755
C	4.040315	-1.017802	-0.641464
C	-0.045129	-2.100060	0.712193
C	-0.851285	-1.933464	1.825419
C	4.647644	1.730810	0.102989
C	2.367063	2.400886	-0.265140
C	4.956927	3.020638	0.512207
C	2.681965	3.685086	0.137611
C	3.978496	4.001572	0.528883
C	4.519277	-1.290124	-3.099080
H	-7.002806	2.638008	-0.774896
H	-8.518925	2.289663	0.051243
H	-7.807238	1.078465	-1.012042
H	-7.798411	-0.652281	0.854227
H	-7.192755	-0.225386	2.461913
H	-8.625510	0.561679	1.822442
H	-7.436062	2.884745	2.200948
H	-5.871598	3.159014	1.444312
H	-6.020765	2.040510	2.807645
H	-3.786198	-0.013114	-0.823824
H	0.264201	-2.782136	-2.131748
H	-0.091142	-1.097663	-2.536537
H	-2.707589	-1.184198	2.580066
H	0.919625	-2.582409	0.789273
H	-0.522774	-2.288114	2.793355
H	5.434908	0.988549	0.085917
H	1.353167	2.169694	-0.561174
H	5.970180	3.256397	0.808882
H	1.910915	4.444040	0.150705
H	4.220415	5.007293	0.845993
H	3.793473	-1.976005	-3.528176
H	4.183952	-0.267146	-3.241341
H	5.477624	-1.417985	-3.591574

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	1.324639
O1	C11	1.460885
O2	N7	1.355823
O2	C20	1.419962
O3	C15	1.212624
N4	C15	1.363575
N4	H40	1.011021
N4	C16	1.389054
N5	C17	1.325588
N5	C16	1.329398
N6	N9	1.321432
N6	C22	1.333723
N6	C30	1.446998
N7	C18	1.275286
N8	N10	1.330834
N8	C22	1.310740
N9	N10	1.275474
C11	C12	1.521720
C11	C14	1.521626
C11	C13	1.521900
C12	H31	1.091002
C12	H32	1.089398
C12	H33	1.090976
C13	H36	1.090376
C13	H34	1.090899
C13	H35	1.087930
C14	H38	1.090921
C14	H37	1.090382
C14	H39	1.087879
C16	C21	1.393807
C17	C23	1.387347
C17	C20	1.504295
C18	C19	1.470131
C18	C22	1.472907
C19	C25	1.394035
C19	C26	1.398649
C20	H41	1.091193
C20	H42	1.091930
C21	C24	1.383739
C21	H43	1.076353
C23	H44	1.081366
C23	C24	1.384527
C24	H45	1.081941
C25	H46	1.082140
C25	C27	1.388082
C26	C28	1.382223
C26	H47	1.081236
C27	H48	1.081795
C27	C29	1.385582
C28	H49	1.081989
C28	C29	1.390773
C29	H50	1.081923
C30	H52	1.085894
C30	H53	1.085047
C30	H51	1.086898

Solvation input


CPCM Dielectric	-0.04763353Eh
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	-1384.99827351	Eh
Nuclear Repulsion	2764.12526940	Eh
Electronic Energy	-4149.12354291	Eh
One Electron Energy	-7378.17854920	Eh
Two Electron Energy	3229.05500629	Eh
Potential Energy	-2764.21589640	Eh
Kinetic Energy	1379.21762289	Eh
Virial Ratio	2.00419125
Dispersion correction	-0.024969512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.89911	35.39436	-1.50475
y	15.37916	-13.48389	1.89527
z	1.04531	-3.63041	-2.58510
μ [Debye]			9.00063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99827351	Eh
Final Single Point Energy	-1385.02324302
CPCM Dielectric	-0.04763353	Eh
Nuclear Repulsion	2764.1252694	Eh
Dispersion correction	-0.024969512	Eh

Report data

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