picarbutrazox_Z_CONF72_water

Title:	picarbutrazox_Z_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400760
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_CONF72_water
O	-4.510685	0.170367	0.103375
O	1.969414	-1.430311	1.408949
O	-4.204324	-1.135935	-1.717919
N	-2.648549	-0.968519	-0.053126
N	-0.658503	-1.935841	0.401465
N	1.543387	1.517833	2.056575
N	2.606975	-0.944873	0.318470
N	3.588342	1.278861	2.648041
N	1.690286	2.097851	3.235219
N	2.910195	1.950994	3.575533
C	-5.848102	0.653867	-0.235302
C	-6.177776	1.574928	0.930097
C	-5.832036	1.448667	-1.532960
C	-6.839515	-0.499211	-0.280113
C	-3.838519	-0.682024	-0.654994
C	-1.657059	-1.849770	-0.465174
C	0.376120	-2.724123	0.131199
C	2.985968	0.265229	0.454619
C	3.685674	0.925916	-0.657948
C	1.479918	-2.740350	1.148815
C	-1.681321	-2.583783	-1.654237
C	2.723497	1.005641	1.701536
C	0.452308	-3.486833	-1.019903
C	-0.606125	-3.410414	-1.914932
C	3.735749	0.322295	-1.918696
C	4.306842	2.160921	-0.477283
C	4.399077	0.937942	-2.963966
C	4.975534	2.771985	-1.528983
C	5.026425	2.164284	-2.773249
C	0.255453	1.436850	1.400546
H	-6.181095	1.035670	1.878445
H	-7.169099	2.003598	0.787600
H	-5.465975	2.398596	1.002585
H	-6.795887	1.944100	-1.652813
H	-5.064682	2.223755	-1.509664
H	-5.673809	0.828377	-2.412176
H	-6.785992	-1.099268	0.629476
H	-6.694116	-1.152801	-1.137584
H	-7.849223	-0.092862	-0.346659
H	-2.456009	-0.519661	0.832941
H	1.111391	-3.094173	2.112241
H	2.292986	-3.396570	0.831680
H	-2.497392	-2.516264	-2.352866
H	1.312412	-4.112678	-1.213444
H	-0.590980	-3.989200	-2.828768
H	3.245795	-0.627208	-2.085620
H	4.287062	2.656646	0.483841
H	4.424004	0.460232	-3.934393
H	5.457429	3.727275	-1.369590
H	5.545727	2.642632	-3.593010
H	0.403778	1.310884	0.333439
H	-0.313323	0.599495	1.793117
H	-0.285843	2.360456	1.573318

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	1.461902
O1	C15	1.324198
O2	C20	1.422490
O2	N7	1.353247
O3	C15	1.212295
N4	C15	1.363948
N4	H40	1.011761
N4	C16	1.389043
N5	C16	1.324985
N5	C17	1.328487
N6	C30	1.447655
N6	C22	1.334561
N6	N9	1.321818
N7	C18	1.275351
N8	C22	1.310907
N8	N10	1.331123
N9	N10	1.274974
C11	C13	1.521802
C11	C12	1.521576
C11	C14	1.521347
C12	H32	1.089396
C12	H33	1.091029
C12	H31	1.090951
C13	H36	1.087574
C13	H34	1.090334
C13	H35	1.090934
C14	H39	1.090439
C14	H37	1.091002
C14	H38	1.087923
C16	C21	1.397582
C17	C20	1.501391
C17	C23	1.382956
C18	C19	1.471020
C18	C22	1.473738
C19	C25	1.398696
C19	C26	1.394176
C20	H42	1.091915
C20	H41	1.090501
C21	C24	1.381060
C21	H43	1.076389
C23	H44	1.081166
C23	C24	1.388235
C24	H45	1.081813
C25	C27	1.382612
C25	H46	1.081422
C26	H47	1.081616
C26	C28	1.388028
C27	C29	1.390631
C27	H48	1.081923
C28	C29	1.385673
C28	H49	1.081761
C29	H50	1.081896
C30	H51	1.084705
C30	H53	1.084389
C30	H52	1.085717

Solvation input


CPCM Dielectric	-0.04811171Eh
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	-1384.99762150	Eh
Nuclear Repulsion	2844.12722644	Eh
Electronic Energy	-4229.12484794	Eh
One Electron Energy	-7537.40005463	Eh
Two Electron Energy	3308.27520669	Eh
Potential Energy	-2764.22521016	Eh
Kinetic Energy	1379.22758866	Eh
Virial Ratio	2.00418352
Dispersion correction	-0.026208111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.88191	31.74694	-2.13497
y	4.43268	-4.86655	-0.43387
z	-11.74212	9.44196	-2.30017
μ [Debye]			8.05277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9976215	Eh
Final Single Point Energy	-1385.02382961
CPCM Dielectric	-0.04811171	Eh
Nuclear Repulsion	2844.12722644	Eh
Dispersion correction	-0.026208111	Eh

Report data

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