picarbutrazox_E_CONF187_water

Title:	picarbutrazox_E_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401234
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_CONF187_water
O	-5.157621	2.323527	-1.271172
O	2.049774	0.650928	1.634787
O	-3.811351	1.846424	-3.025743
N	-3.057950	1.857910	-0.868634
N	-1.051824	1.615375	0.145142
N	1.064846	-3.385224	1.147862
N	1.668556	-0.643685	1.604909
N	3.050342	-3.885063	1.785129
N	1.148130	-4.702624	1.227859
N	2.333000	-4.985737	1.606427
C	-6.370498	2.599236	-2.037713
C	-6.165254	3.781721	-2.973159
C	-6.836478	1.353086	-2.776090
C	-7.375855	2.967642	-0.956448
C	-4.005654	1.998414	-1.838881
C	-1.707213	1.566106	-1.009257
C	0.250717	1.367440	0.167503
C	2.636582	-1.473076	1.567586
C	4.076630	-1.141624	1.589443
C	0.909082	1.484277	1.514668
C	-1.081434	1.236599	-2.210895
C	2.255090	-2.878277	1.499491
C	0.972783	1.054035	-0.974209
C	0.277829	0.984332	-2.170906
C	4.623726	-0.421062	2.648333
C	4.892553	-1.551195	0.538259
C	5.976344	-0.116522	2.652742
C	6.242168	-1.232691	0.540567
C	6.786178	-0.516944	1.598442
C	-0.165452	-2.749628	0.721100
H	-5.750289	4.637939	-2.439069
H	-7.133340	4.083097	-3.374482
H	-5.520862	3.551726	-3.818847
H	-7.827647	1.539600	-3.190880
H	-6.184600	1.077059	-3.602252
H	-6.918988	0.502591	-2.097563
H	-7.526868	2.147176	-0.253443
H	-8.337819	3.195459	-1.414304
H	-7.056391	3.848208	-0.397227
H	-3.340916	2.044441	0.084028
H	1.284998	2.498101	1.665261
H	0.188150	1.272734	2.307458
H	-1.618923	1.174383	-3.141296
H	2.037109	0.868757	-0.939296
H	0.797207	0.733245	-3.086304
H	4.001290	-0.111953	3.477753
H	4.472298	-2.112706	-0.286574
H	6.397706	0.435972	3.481901
H	6.868957	-1.547616	-0.282917
H	7.840367	-0.273169	1.602603
H	-0.653737	-2.258311	1.557180
H	0.042078	-2.020942	-0.057074
H	-0.814695	-3.524159	0.326165

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	1.324772
O1	C11	1.461051
O2	C20	1.417772
O2	N7	1.349905
O3	C15	1.212228
N4	H40	1.011152
N4	C15	1.363548
N4	C16	1.389034
N5	C16	1.328382
N5	C17	1.326116
N6	C22	1.340641
N6	N9	1.322452
N6	C30	1.449048
N7	C18	1.275287
N8	C22	1.314394
N8	N10	1.325895
N9	N10	1.275689
C11	C12	1.521662
C11	C14	1.521709
C11	C13	1.521587
C12	H31	1.091127
C12	H32	1.090449
C12	H33	1.087808
C13	H36	1.091123
C13	H34	1.090529
C13	H35	1.087970
C14	H38	1.089453
C14	H39	1.090955
C14	H37	1.090956
C16	C21	1.394313
C17	C20	1.503978
C17	C23	1.386762
C18	C22	1.457657
C18	C19	1.477862
C19	C25	1.392757
C19	C26	1.392288
C20	H42	1.092250
C20	H41	1.091710
C21	H43	1.076295
C21	C24	1.383052
C23	H44	1.080896
C23	C24	1.385606
C24	H45	1.082013
C25	H46	1.082087
C25	C27	1.386485
C26	C28	1.386691
C26	H47	1.082709
C27	H48	1.081804
C27	C29	1.388423
C28	H49	1.081743
C28	C29	1.388287
C29	H50	1.082016
C30	H51	1.085746
C30	H52	1.086097
C30	H53	1.085075

Solvation input


CPCM Dielectric	-0.04705240Eh
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	-1384.99832932	Eh
Nuclear Repulsion	2763.31197351	Eh
Electronic Energy	-4148.31030283	Eh
One Electron Energy	-7375.81376495	Eh
Two Electron Energy	3227.50346212	Eh
Potential Energy	-2764.22673179	Eh
Kinetic Energy	1379.22840247	Eh
Virial Ratio	2.00418345
Dispersion correction	-0.025403502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.72486	31.14343	-1.58143
y	20.35720	-17.32729	3.02991
z	-13.74402	13.30844	-0.43558
μ [Debye]			8.75760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99832932	Eh
Final Single Point Energy	-1385.02373283
CPCM Dielectric	-0.0470524	Eh
Nuclear Repulsion	2763.31197351	Eh
Dispersion correction	-0.025403502	Eh

Report data

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