picarbutrazox_Z_CONF73_water

Title:	picarbutrazox_Z_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400759
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_CONF73_water
O	-5.089974	-0.268858	0.183227
O	1.793718	-1.617994	-1.162812
O	-4.237326	-0.230928	2.278661
N	-3.025274	-0.932962	0.473403
N	-0.965428	-1.811533	0.151888
N	1.544762	1.142174	-2.327156
N	2.691936	-1.038743	-0.334212
N	3.426352	0.613388	-3.203131
N	1.508223	1.497277	-3.599750
N	2.634053	1.182543	-4.108610
C	-6.426369	0.222091	0.513746
C	-7.131726	-0.722197	1.476662
C	-6.360790	1.645577	1.046615
C	-7.133417	0.204681	-0.833752
C	-4.142340	-0.450845	1.090167
C	-1.824082	-1.335408	1.043694
C	0.223292	-2.247253	0.557795
C	3.170667	0.052866	-0.787387
C	4.147938	0.791743	0.027501
C	1.162531	-2.721666	-0.512380
C	-1.526138	-1.266047	2.406880
C	2.736101	0.589281	-2.088817
C	0.607719	-2.236282	1.887498
C	-0.291863	-1.731598	2.815848
C	4.331285	0.461254	1.374235
C	4.895121	1.834205	-0.518981
C	5.245619	1.153947	2.146450
C	5.813263	2.524344	0.260431
C	5.992539	2.188012	1.592809
C	0.395795	1.299330	-1.461482
H	-7.085919	-1.752526	1.120692
H	-8.184038	-0.442222	1.534348
H	-6.729948	-0.684375	2.486746
H	-5.898280	1.712009	2.029061
H	-5.817986	2.297269	0.360345
H	-7.375222	2.035200	1.136906
H	-7.182747	-0.804072	-1.246353
H	-6.633721	0.850737	-1.556899
H	-8.154531	0.565794	-0.715359
H	-3.074427	-1.074090	-0.526767
H	1.917406	-3.396427	-0.104682
H	0.621671	-3.238598	-1.303591
H	-2.223234	-0.871169	3.125709
H	1.577593	-2.608133	2.186702
H	-0.033011	-1.697961	3.865684
H	3.746112	-0.329934	1.823265
H	4.778792	2.114412	-1.557015
H	5.370128	0.892238	3.188861
H	6.389138	3.326741	-0.180893
H	6.705907	2.728886	2.200342
H	0.712239	1.234647	-0.425072
H	-0.046702	2.275695	-1.632435
H	-0.337126	0.524332	-1.667788

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	1.461583
O1	C15	1.324262
O2	N7	1.352370
O2	C20	1.428128
O3	C15	1.212396
N4	C16	1.389265
N4	H40	1.011273
N4	C15	1.364064
N5	C17	1.329537
N5	C16	1.326386
N6	C30	1.447140
N6	N9	1.321714
N6	C22	1.334835
N7	C18	1.275210
N8	C22	1.311001
N8	N10	1.331002
N9	N10	1.274947
C11	C13	1.521369
C11	C14	1.521831
C11	C12	1.521978
C12	H32	1.090447
C12	H31	1.091050
C12	H33	1.087716
C13	H35	1.091011
C13	H34	1.087901
C13	H36	1.090427
C14	H39	1.089538
C14	H38	1.090883
C14	H37	1.090988
C16	C21	1.397089
C17	C23	1.384202
C17	C20	1.500837
C18	C22	1.473197
C18	C19	1.471408
C19	C25	1.398761
C19	C26	1.394149
C20	H42	1.088927
C20	H41	1.091493
C21	C24	1.381096
C21	H43	1.076377
C23	H44	1.080949
C23	C24	1.387727
C24	H45	1.081800
C25	H46	1.081681
C25	C27	1.382804
C26	H47	1.081463
C26	C28	1.388078
C27	H48	1.081950
C27	C29	1.390575
C28	C29	1.385818
C28	H49	1.081776
C29	H50	1.081913
C30	H51	1.085572
C30	H52	1.085503
C30	H53	1.086442

Solvation input


CPCM Dielectric	-0.04614020Eh
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	-1384.99657443	Eh
Nuclear Repulsion	2816.55274420	Eh
Electronic Energy	-4201.54931863	Eh
One Electron Energy	-7482.12764247	Eh
Two Electron Energy	3280.57832383	Eh
Potential Energy	-2764.21594891	Eh
Kinetic Energy	1379.21937448	Eh
Virial Ratio	2.00418875
Dispersion correction	-0.026211242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.65363	32.82637	-1.82727
y	4.35599	-4.40523	-0.04924
z	13.30721	-10.60944	2.69777
μ [Debye]			8.28301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99657443	Eh
Final Single Point Energy	-1385.02278567
CPCM Dielectric	-0.0461402	Eh
Nuclear Repulsion	2816.5527442	Eh
Dispersion correction	-0.026211242	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License