picarbutrazox_E_CONF441_water

Title:	picarbutrazox_E_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401147
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_CONF441_water
O	-4.790482	1.058139	-0.765338
O	1.386277	-2.177750	-0.231391
O	-3.576216	2.350058	-2.169435
N	-2.805515	0.356150	-1.362120
N	-0.906866	-0.850917	-1.582566
N	4.386256	0.710558	0.184190
N	2.406092	-1.302416	-0.158683
N	4.596533	0.105596	2.230289
N	5.398054	1.383329	0.707054
N	5.510503	1.015566	1.923210
C	-5.978502	1.907662	-0.709470
C	-6.902337	1.131802	0.218079
C	-5.649974	3.260896	-0.096082
C	-6.619465	2.034040	-2.084261
C	-3.724954	1.354606	-1.493601
C	-1.566107	0.229237	-1.976188
C	0.288780	-1.111523	-2.103494
C	2.783829	-1.032988	1.029706
C	2.226236	-1.595549	2.278260
C	0.979179	-2.340798	-1.589549
C	-1.052461	1.116388	-2.926341
C	3.889527	-0.089495	1.139224
C	0.884503	-0.297531	-3.050264
C	0.189522	0.832972	-3.458832
C	1.711794	-0.739587	3.249094
C	2.213120	-2.971323	2.495139
C	1.184857	-1.255231	4.423213
C	1.694796	-3.482034	3.675613
C	1.178739	-2.626580	4.639956
C	4.004405	0.917255	-1.198530
H	-7.839737	1.674160	0.336571
H	-6.462387	1.005907	1.208314
H	-7.136117	0.145406	-0.185060
H	-5.048000	3.891953	-0.746480
H	-6.581434	3.792264	0.102718
H	-5.130004	3.143672	0.855872
H	-6.779796	1.052851	-2.533803
H	-6.039722	2.642705	-2.774767
H	-7.596171	2.506548	-1.974317
H	-3.037413	-0.406658	-0.740114
H	0.294503	-3.188191	-1.572718
H	1.837144	-2.601263	-2.212248
H	-1.592824	1.989864	-3.248355
H	1.859256	-0.536875	-3.452613
H	0.614966	1.499046	-4.197655
H	1.716451	0.330706	3.086037
H	2.623298	-3.646394	1.755465
H	0.783615	-0.583915	5.170779
H	1.695433	-4.551149	3.841542
H	0.774286	-3.028043	5.559770
H	4.217174	0.032198	-1.790377
H	2.946657	1.154533	-1.263877
H	4.584565	1.753399	-1.575549

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	1.324239
O1	C11	1.461575
O2	N7	1.345927
O2	C20	1.427202
O3	C15	1.212353
N4	C15	1.363660
N4	H40	1.011209
N4	C16	1.388999
N5	C17	1.329982
N5	C16	1.325243
N6	C22	1.341236
N6	N9	1.322778
N6	C30	1.449292
N7	C18	1.275753
N8	N10	1.325777
N8	C22	1.314664
N9	N10	1.275512
C11	C13	1.521650
C11	C14	1.522122
C11	C12	1.521768
C12	H32	1.090858
C12	H33	1.090941
C12	H31	1.089455
C13	H34	1.087944
C13	H36	1.091021
C13	H35	1.090638
C14	H39	1.090553
C14	H38	1.087830
C14	H37	1.091112
C16	C21	1.397734
C17	C20	1.500636
C17	C23	1.383417
C18	C19	1.478605
C18	C22	1.457649
C19	C25	1.392781
C19	C26	1.392825
C20	H42	1.091650
C20	H41	1.089559
C21	C24	1.380722
C21	H43	1.076404
C23	H44	1.081348
C23	C24	1.388511
C24	H45	1.081904
C25	C27	1.386401
C25	H46	1.082652
C26	C28	1.386724
C26	H47	1.082167
C27	H48	1.081904
C27	C29	1.388385
C28	H49	1.081915
C28	C29	1.388551
C29	H50	1.082041
C30	H53	1.085295
C30	H51	1.085762
C30	H52	1.086003

Solvation input


CPCM Dielectric	-0.05065539Eh
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	-1384.99799329	Eh
Nuclear Repulsion	2794.62288359	Eh
Electronic Energy	-4179.62087688	Eh
One Electron Energy	-7439.06637809	Eh
Two Electron Energy	3259.44550121	Eh
Potential Energy	-2764.22431707	Eh
Kinetic Energy	1379.22632378	Eh
Virial Ratio	2.00418472
Dispersion correction	-0.025093623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.38433	34.74724	-2.63710
y	8.10023	-9.15049	-1.05026
z	-5.97865	3.95837	-2.02027
μ [Debye]			8.85584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99799329	Eh
Final Single Point Energy	-1385.02308692
CPCM Dielectric	-0.05065539	Eh
Nuclear Repulsion	2794.62288359	Eh
Dispersion correction	-0.025093623	Eh

Report data

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