picarbutrazox_Z_CONF103_water

Title:	picarbutrazox_Z_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400848
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_CONF103_water
O	-5.509359	-0.754942	0.221780
O	1.768271	-1.353990	-1.178235
O	-4.535580	-0.154021	2.172897
N	-3.353933	-1.073121	0.447846
N	-1.197865	-1.672189	0.106527
N	1.849037	1.456990	-2.202877
N	2.768971	-0.946546	-0.366880
N	3.636699	0.778657	-3.168362
N	1.825441	1.901060	-3.447259
N	2.894469	1.493403	-4.010227
C	-6.867894	-0.327515	0.552152
C	-7.408331	-1.106851	1.742457
C	-6.922459	1.177064	0.773515
C	-7.650488	-0.693616	-0.700382
C	-4.487714	-0.616916	1.053308
C	-2.068891	-1.161300	0.969248
C	0.067099	-1.840448	0.478053
C	3.378306	0.092296	-0.787184
C	4.488706	0.636772	0.011604
C	1.006418	-2.391747	-0.557474
C	-1.704808	-0.773004	2.259199
C	2.973506	0.757146	-2.037419
C	0.521842	-1.509290	1.745357
C	-0.388242	-0.960221	2.634993
C	4.749972	0.131718	1.290046
C	5.286805	1.669858	-0.478967
C	5.787507	0.643714	2.047249
C	6.330393	2.176984	0.283841
C	6.585096	1.667875	1.547241
C	0.744685	1.682616	-1.294323
H	-7.293296	-2.181704	1.593141
H	-8.475245	-0.901670	1.840584
H	-6.936285	-0.833670	2.684065
H	-6.415385	1.493771	1.683164
H	-6.490092	1.714034	-0.072738
H	-7.966528	1.482904	0.858313
H	-8.694912	-0.410308	-0.573959
H	-7.617539	-1.766922	-0.893662
H	-7.267680	-0.171555	-1.578557
H	-3.441234	-1.421538	-0.497340
H	1.679876	-3.134200	-0.125091
H	0.447818	-2.855809	-1.368256
H	-2.412092	-0.351408	2.952304
H	1.550405	-1.678708	2.030870
H	-0.076205	-0.680394	3.632391
H	4.134816	-0.658150	1.699488
H	5.111627	2.087887	-1.460837
H	5.972335	0.245059	3.036087
H	6.942071	2.975040	-0.115877
H	7.396126	2.066358	2.142725
H	-0.074369	1.004971	-1.524332
H	1.078636	1.522182	-0.273384
H	0.406341	2.710213	-1.394094

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	1.462004
O1	C15	1.324480
O2	N7	1.351188
O2	C20	1.429232
O3	C15	1.212453
N4	C16	1.389593
N4	H40	1.011134
N4	C15	1.363879
N5	C16	1.328150
N5	C17	1.329089
N6	C22	1.334762
N6	C30	1.447747
N6	N9	1.321454
N7	C18	1.275593
N8	C22	1.311228
N8	N10	1.330603
N9	N10	1.275123
C11	C14	1.521619
C11	C13	1.521755
C11	C12	1.521927
C12	H33	1.088155
C12	H32	1.090887
C12	H31	1.091255
C13	H36	1.091242
C13	H35	1.091523
C13	H34	1.088526
C14	H39	1.091000
C14	H37	1.089526
C14	H38	1.091068
C16	C21	1.395458
C17	C23	1.386548
C17	C20	1.502853
C18	C22	1.472744
C18	C19	1.472245
C19	C25	1.399197
C19	C26	1.394593
C20	H42	1.088464
C20	H41	1.091667
C21	C24	1.381889
C21	H43	1.076285
C23	H44	1.080815
C23	C24	1.386067
C24	H45	1.081884
C25	C27	1.382742
C25	H46	1.081643
C26	C28	1.388571
C26	H47	1.081436
C27	H48	1.082076
C27	C29	1.391065
C28	C29	1.385729
C28	H49	1.082043
C29	H50	1.082201
C30	H53	1.086456
C30	H52	1.086084
C30	H51	1.087638

Solvation input


CPCM Dielectric	-0.04588068Eh
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	-1384.99626338	Eh
Nuclear Repulsion	2784.94576376	Eh
Electronic Energy	-4169.94202715	Eh
One Electron Energy	-7418.79821460	Eh
Two Electron Energy	3248.85618745	Eh
Potential Energy	-2764.19290992	Eh
Kinetic Energy	1379.19664654	Eh
Virial Ratio	2.00420507
Dispersion correction	-0.025954879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.13597	34.39010	-1.74587
y	1.15644	-1.34647	-0.19002
z	13.58937	-10.83350	2.75587
μ [Debye]			8.30626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99626338	Eh
Final Single Point Energy	-1385.02221826
CPCM Dielectric	-0.04588068	Eh
Nuclear Repulsion	2784.94576376	Eh
Dispersion correction	-0.025954879	Eh

Report data

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