picarbutrazox_E_CONF84_water

Title:	picarbutrazox_E_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401101
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_CONF84_water
O	-4.481957	0.926856	-2.621365
O	2.864787	-0.300197	-0.704673
O	-3.906844	2.615787	-1.229803
N	-2.370032	1.174091	-2.113160
N	-0.142518	0.853577	-1.907828
N	0.163244	-1.936518	2.011620
N	1.987904	-0.966791	0.071482
N	1.795478	-2.945567	2.969013
N	-0.337991	-2.729419	2.943743
N	0.642350	-3.321413	3.506025
C	-5.923552	1.164496	-2.620486
C	-6.443756	0.070124	-3.540965
C	-6.499933	0.984219	-1.223637
C	-6.250315	2.530937	-3.205769
C	-3.628676	1.661822	-1.924795
C	-1.177413	1.605151	-1.546765
C	1.062553	1.135483	-1.433527
C	2.466622	-1.408295	1.167727
C	3.865233	-1.313484	1.632490
C	2.181591	0.218667	-1.842554
C	-1.047830	2.695750	-0.688357
C	1.496508	-2.078511	2.028006
C	1.300355	2.201313	-0.578028
C	0.218762	2.983828	-0.210644
C	4.138222	-0.764538	2.883465
C	4.914098	-1.773045	0.838661
C	5.446174	-0.670285	3.332896
C	6.219643	-1.688426	1.297873
C	6.488627	-1.134230	2.542025
C	-0.707576	-1.101042	1.207477
H	-6.204222	-0.922423	-3.156589
H	-6.028791	0.162030	-4.545736
H	-7.527771	0.143333	-3.620349
H	-7.588118	0.966002	-1.291485
H	-6.181629	0.036471	-0.786769
H	-6.230415	1.789186	-0.543452
H	-5.747504	2.680170	-4.162540
H	-5.989461	3.353745	-2.543513
H	-7.324071	2.587573	-3.387545
H	-2.273633	0.363393	-2.709722
H	1.798577	-0.592497	-2.464639
H	2.947761	0.753675	-2.404375
H	-1.888916	3.301923	-0.398520
H	2.295876	2.412505	-0.211724
H	0.355396	3.826895	0.453606
H	3.329361	-0.403773	3.506093
H	4.715934	-2.218538	-0.127116
H	5.649707	-0.237627	4.303224
H	7.028605	-2.057205	0.681586
H	7.508835	-1.067471	2.896298
H	-0.766986	-1.476605	0.191338
H	-1.693236	-1.124801	1.660392
H	-0.339927	-0.078696	1.201450

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	1.324188
O1	C11	1.461051
O2	C20	1.425044
O2	N7	1.347475
O3	C15	1.212617
N4	C15	1.362919
N4	C16	1.388869
N4	H40	1.011143
N5	C17	1.325379
N5	C16	1.328999
N6	C22	1.340904
N6	C30	1.450170
N6	N9	1.322415
N7	C18	1.275088
N8	C22	1.314026
N8	N10	1.326404
N9	N10	1.275808
C11	C13	1.521809
C11	C14	1.522002
C11	C12	1.521691
C12	H32	1.090966
C12	H33	1.089381
C12	H31	1.090995
C13	H36	1.087779
C13	H34	1.090450
C13	H35	1.091053
C14	H39	1.090505
C14	H38	1.087953
C14	H37	1.091100
C16	C21	1.393938
C17	C20	1.503363
C17	C23	1.387235
C18	C19	1.476857
C18	C22	1.459586
C19	C25	1.393127
C19	C26	1.393370
C20	H42	1.090364
C20	H41	1.091639
C21	H43	1.076511
C21	C24	1.383999
C23	H44	1.081593
C23	C24	1.384610
C24	H45	1.081970
C25	H46	1.082623
C25	C27	1.386222
C26	C28	1.386537
C26	H47	1.081877
C27	H48	1.081737
C27	C29	1.388319
C28	H49	1.081770
C28	C29	1.388308
C29	H50	1.082031
C30	H53	1.086459
C30	H52	1.084999
C30	H51	1.084950

Solvation input


CPCM Dielectric	-0.04709333Eh
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	-1384.99735841	Eh
Nuclear Repulsion	2815.40195873	Eh
Electronic Energy	-4200.39931714	Eh
One Electron Energy	-7480.05630489	Eh
Two Electron Energy	3279.65698775	Eh
Potential Energy	-2764.22998409	Eh
Kinetic Energy	1379.23262567	Eh
Virial Ratio	2.00417967
Dispersion correction	-0.026439682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52632	28.32973	-0.19659
y	11.97687	-9.99705	1.97982
z	-15.96544	13.48305	-2.48239
μ [Debye]			8.08619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99735841	Eh
Final Single Point Energy	-1385.0237981
CPCM Dielectric	-0.04709333	Eh
Nuclear Repulsion	2815.40195873	Eh
Dispersion correction	-0.026439682	Eh

Report data

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