picarbutrazox_Z_CONF202_water

Title:	picarbutrazox_Z_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400828
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_CONF202_water
O	-5.678789	0.811709	0.236630
O	1.656301	-1.432295	-1.536532
O	-4.783083	-0.069591	2.119619
N	-3.719500	-0.147066	0.098073
N	-1.733531	-0.906860	-0.667307
N	4.668546	-1.659161	-1.607372
N	1.895229	-0.154759	-1.146549
N	4.370265	-1.735127	0.512328
N	5.412734	-2.643477	-1.133880
N	5.227992	-2.677250	0.127651
C	-6.930257	1.286601	0.821540
C	-7.633428	1.928644	-0.365179
C	-7.757773	0.122427	1.346440
C	-6.666241	2.335477	1.892152
C	-4.745340	0.181528	0.933982
C	-2.517730	-0.775074	0.397697
C	-0.546264	-1.481159	-0.534021
C	3.070084	0.016560	-0.681354
C	3.473222	1.353536	-0.223861
C	0.271733	-1.606375	-1.789960
C	-2.139100	-1.215656	1.664745
C	4.020271	-1.104919	-0.582261
C	-0.075355	-1.956793	0.681092
C	-0.896730	-1.812172	1.786553
C	2.532845	2.383284	-0.119612
C	4.803583	1.617147	0.098245
C	2.922082	3.643946	0.293128
C	5.188777	2.884599	0.511663
C	4.251706	3.900887	0.609967
C	4.585933	-1.361775	-3.020917
H	-7.050072	2.754341	-0.775291
H	-8.596579	2.327020	-0.048140
H	-7.816629	1.205303	-1.160946
H	-7.887031	-0.644841	0.581723
H	-7.330066	-0.339566	2.233870
H	-8.748892	0.488465	1.615725
H	-7.614997	2.788335	2.181328
H	-6.024859	3.131881	1.512064
H	-6.213963	1.923905	2.791677
H	-3.815615	0.114385	-0.873859
H	0.187370	-2.612552	-2.204452
H	-0.077871	-0.898338	-2.544283
H	-2.774213	-1.101550	2.526166
H	0.896753	-2.422286	0.766807
H	-0.571074	-2.165416	2.755962
H	1.494916	2.196583	-0.358799
H	5.555478	0.842266	0.025050
H	2.184542	4.431720	0.370856
H	6.225501	3.073596	0.755686
H	4.551963	4.888938	0.932535
H	3.796914	-1.948478	-3.484715
H	4.381164	-0.303400	-3.152451
H	5.537916	-1.597496	-3.485499

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	1.324672
O1	C11	1.460758
O2	N7	1.356935
O2	C20	1.418294
O3	C15	1.212526
N4	H40	1.011062
N4	C16	1.388676
N4	C15	1.363476
N5	C17	1.325589
N5	C16	1.329123
N6	N9	1.321699
N6	C22	1.333528
N6	C30	1.446849
N7	C18	1.275163
N8	N10	1.330890
N8	C22	1.310642
N9	N10	1.275434
C11	C13	1.521711
C11	C12	1.521503
C11	C14	1.521859
C12	H31	1.090996
C12	H32	1.089439
C12	H33	1.090885
C13	H36	1.090328
C13	H34	1.090963
C13	H35	1.088073
C14	H38	1.090916
C14	H39	1.087700
C14	H37	1.090340
C16	C21	1.393874
C17	C23	1.387257
C17	C20	1.504055
C18	C19	1.469464
C18	C22	1.473224
C19	C26	1.393952
C19	C25	1.398413
C20	H41	1.091473
C20	H42	1.092036
C21	C24	1.383529
C21	H43	1.076306
C23	H44	1.081214
C23	C24	1.384780
C24	H45	1.081937
C25	C27	1.382436
C25	H46	1.081371
C26	H47	1.082194
C26	C28	1.387704
C27	H48	1.081940
C27	C29	1.390793
C28	H49	1.081695
C28	C29	1.385860
C29	H50	1.081873
C30	H52	1.085997
C30	H53	1.085206
C30	H51	1.087143

Solvation input


CPCM Dielectric	-0.04757232Eh
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	-1384.99866441	Eh
Nuclear Repulsion	2759.46521223	Eh
Electronic Energy	-4144.46387663	Eh
One Electron Energy	-7368.80942980	Eh
Two Electron Energy	3224.34555317	Eh
Potential Energy	-2764.21961579	Eh
Kinetic Energy	1379.22095138	Eh
Virial Ratio	2.00418911
Dispersion correction	-0.025042452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.62932	35.39033	-1.23899
y	15.57734	-13.50142	2.07592
z	0.61236	-3.19733	-2.58496
μ [Debye]			8.99616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99866441	Eh
Final Single Point Energy	-1385.02370686
CPCM Dielectric	-0.04757232	Eh
Nuclear Repulsion	2759.46521223	Eh
Dispersion correction	-0.025042452	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License