picarbutrazox_E_CONF438_water

Title:	picarbutrazox_E_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401150
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_CONF438_water
O	-5.125803	2.063435	-0.633798
O	0.800022	-2.062740	0.575389
O	-3.685932	2.752788	-2.237309
N	-3.301044	0.898169	-0.961382
N	-1.672725	-0.667986	-0.839585
N	4.723793	-1.569529	-0.784303
N	2.018057	-1.813407	0.059092
N	5.142737	-0.464932	1.005272
N	5.962979	-1.113231	-0.866516
N	6.198698	-0.460466	0.203375
C	-6.132069	3.106815	-0.827183
C	-6.743273	3.013618	-2.218049
C	-7.178726	2.763943	0.223001
C	-5.552238	4.485245	-0.545153
C	-4.020510	1.986063	-1.360191
C	-2.117851	0.398703	-1.491742
C	-0.568663	-1.276523	-1.260525
C	2.873485	-1.396647	0.908948
C	2.628752	-1.122430	2.341093
C	-0.106443	-2.457867	-0.456369
C	-1.457445	0.927117	-2.602723
C	4.213321	-1.158916	0.386186
C	0.146491	-0.843334	-2.365593
C	-0.312967	0.282720	-3.032021
C	1.657652	-0.203087	2.731023
C	3.379205	-1.785499	3.308802
C	1.446976	0.052807	4.077490
C	3.156033	-1.536043	4.654532
C	2.192333	-0.614336	5.040868
C	4.166943	-2.376836	-1.851252
H	-6.051844	3.299616	-3.007548
H	-7.598104	3.687872	-2.273825
H	-7.107140	2.005455	-2.421188
H	-7.998433	3.479439	0.168006
H	-7.594425	1.767765	0.064829
H	-6.763715	2.809551	1.230959
H	-5.056450	4.512583	0.425910
H	-6.367201	5.208870	-0.517447
H	-4.849142	4.817540	-1.305203
H	-3.670411	0.354149	-0.193305
H	-0.945149	-2.913709	0.067150
H	0.361183	-3.211719	-1.092557
H	-1.819225	1.797030	-3.123363
H	1.032001	-1.368830	-2.695206
H	0.216704	0.660223	-3.896620
H	1.077016	0.326690	1.986888
H	4.135123	-2.501756	3.011938
H	0.698160	0.775368	4.373760
H	3.739943	-2.058424	5.400798
H	2.024158	-0.413498	6.090788
H	3.395913	-1.829214	-2.385447
H	4.975046	-2.621713	-2.532466
H	3.747351	-3.292324	-1.445799

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	1.462399
O1	C15	1.324880
O2	N7	1.346231
O2	C20	1.429101
O3	C15	1.212083
N4	H40	1.011104
N4	C15	1.363889
N4	C16	1.389494
N5	C17	1.329083
N5	C16	1.327129
N6	C30	1.449209
N6	C22	1.341353
N6	N9	1.323083
N7	C18	1.275814
N8	N10	1.325938
N8	C22	1.314799
N9	N10	1.275277
C11	C14	1.521780
C11	C12	1.522092
C11	C13	1.521821
C12	H31	1.087740
C12	H32	1.090168
C12	H33	1.090897
C13	H36	1.091006
C13	H34	1.089440
C13	H35	1.090960
C14	H38	1.090213
C14	H37	1.090650
C14	H39	1.087401
C16	C21	1.396294
C17	C23	1.385739
C17	C20	1.501961
C18	C19	1.478556
C18	C22	1.457723
C19	C25	1.392937
C19	C26	1.392588
C20	H41	1.088711
C20	H42	1.091651
C21	H43	1.076429
C21	C24	1.381801
C23	H44	1.081165
C23	C24	1.386804
C24	H45	1.081939
C25	C27	1.386665
C25	H46	1.082376
C26	H47	1.082850
C26	C28	1.386731
C27	H48	1.081941
C27	C29	1.388789
C28	H49	1.082010
C28	C29	1.388350
C29	H50	1.082105
C30	H52	1.084918
C30	H51	1.086159
C30	H53	1.085619

Solvation input


CPCM Dielectric	-0.05048199Eh
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	-1384.99665427	Eh
Nuclear Repulsion	2758.86011160	Eh
Electronic Energy	-4143.85676587	Eh
One Electron Energy	-7367.44064801	Eh
Two Electron Energy	3223.58388214	Eh
Potential Energy	-2764.21521750	Eh
Kinetic Energy	1379.21856323	Eh
Virial Ratio	2.00418939
Dispersion correction	-0.024742308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.83739	34.68168	-3.15572
y	13.63186	-15.21850	-1.58664
z	-3.68209	2.97726	-0.70484
μ [Debye]			9.15498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99665427	Eh
Final Single Point Energy	-1385.02139658
CPCM Dielectric	-0.05048199	Eh
Nuclear Repulsion	2758.8601116	Eh
Dispersion correction	-0.024742308	Eh

Report data

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