picarbutrazox_E_CONF457_water

Title:	picarbutrazox_E_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401139
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_E_CONF457_water
O	-3.480081	2.847080	-0.587706
O	2.789869	0.189650	-0.270804
O	-3.687508	1.477391	-2.378134
N	-1.687912	1.843114	-1.335373
N	0.441648	1.145676	-1.618627
N	1.444418	-3.739422	0.235745
N	2.459856	-1.113336	-0.164664
N	2.037477	-3.615803	2.292653
N	1.247720	-4.924688	0.789120
N	1.602879	-4.836472	2.010784
C	-4.884606	3.232069	-0.474242
C	-5.344911	3.971043	-1.722450
C	-5.753422	2.021299	-0.164798
C	-4.877783	4.180928	0.714811
C	-3.029554	2.011880	-1.511595
C	-0.800628	1.073298	-2.075601
C	1.400842	0.458902	-2.230044
C	2.322357	-1.525197	1.034634
C	2.519937	-0.730167	2.264922
C	2.777792	0.573161	-1.641585
C	-1.147233	0.302503	-3.188579
C	1.941094	-2.925194	1.178214
C	1.163092	-0.332805	-3.339153
C	-0.138017	-0.399018	-3.818011
C	3.744695	-0.122847	2.529412
C	1.468522	-0.586587	3.166499
C	3.913865	0.618212	3.689127
C	1.638445	0.165717	4.318766
C	2.861401	0.767466	4.582298
C	1.115876	-3.511883	-1.156936
H	-6.327900	4.402483	-1.533923
H	-5.435012	3.324134	-2.591684
H	-4.668051	4.790748	-1.965920
H	-5.366582	1.468698	0.692320
H	-6.756117	2.363482	0.090768
H	-5.847495	1.338378	-1.005776
H	-5.889127	4.539109	0.902796
H	-4.245950	5.050526	0.528922
H	-4.525935	3.684692	1.620400
H	-1.257979	2.341329	-0.567710
H	3.494815	-0.021518	-2.211586
H	3.116394	1.609541	-1.642782
H	-2.158237	0.248149	-3.554102
H	1.966042	-0.885636	-3.806591
H	-0.372055	-1.007001	-4.681666
H	4.572079	-0.241817	1.842052
H	0.514482	-1.057188	2.964947
H	4.870164	1.080494	3.894511
H	0.815790	0.278827	5.012248
H	2.995363	1.349623	5.484518
H	0.479101	-2.637722	-1.252819
H	2.016748	-3.372381	-1.745304
H	0.582296	-4.385740	-1.514087

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	1.460747
O1	C15	1.324426
O2	C20	1.423470
O2	N7	1.348313
O3	C15	1.212218
N4	C15	1.363649
N4	C16	1.388462
N4	H40	1.011122
N5	C16	1.325637
N5	C17	1.328737
N6	N9	1.322789
N6	C30	1.448887
N6	C22	1.340859
N7	C18	1.275481
N8	C22	1.314612
N8	N10	1.326031
N9	N10	1.275297
C11	C13	1.522025
C11	C14	1.521258
C11	C12	1.521837
C12	H33	1.090566
C12	H31	1.089931
C12	H32	1.087280
C13	H35	1.089863
C13	H34	1.090717
C13	H36	1.087417
C14	H38	1.090857
C14	H39	1.090935
C14	H37	1.089242
C16	C21	1.397491
C17	C20	1.501776
C17	C23	1.383274
C18	C19	1.478080
C18	C22	1.458070
C19	C26	1.392455
C19	C25	1.392417
C20	H42	1.090292
C20	H41	1.092093
C21	H43	1.076425
C21	C24	1.380881
C23	H44	1.081133
C23	C24	1.388011
C24	H45	1.081812
C25	H46	1.082212
C25	C27	1.386624
C26	C28	1.386562
C26	H47	1.082719
C27	C29	1.388421
C27	H48	1.081848
C28	C29	1.388226
C28	H49	1.081884
C29	H50	1.082060
C30	H53	1.084385
C30	H52	1.084992
C30	H51	1.085741

Solvation input


CPCM Dielectric	-0.05044771Eh
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	-1384.99811174	Eh
Nuclear Repulsion	2830.20095620	Eh
Electronic Energy	-4215.19906793	Eh
One Electron Energy	-7510.22926728	Eh
Two Electron Energy	3295.03019934	Eh
Potential Energy	-2764.23958459	Eh
Kinetic Energy	1379.24147285	Eh
Virial Ratio	2.00417377
Dispersion correction	-0.025546356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.74522	26.46717	-0.27805
y	23.05033	-20.43602	2.61430
z	-4.76341	2.87522	-1.88819
μ [Debye]			8.22741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99811174	Eh
Final Single Point Energy	-1385.02365809
CPCM Dielectric	-0.05044771	Eh
Nuclear Repulsion	2830.2009562	Eh
Dispersion correction	-0.025546356	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License