picarbutrazox_Z_CONF93_water

Title:	picarbutrazox_Z_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400751
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_CONF93_water
O	-5.324042	-0.519587	0.200840
O	1.769055	-1.481949	-1.161946
O	-4.377807	-0.121003	2.216834
N	-3.214728	-1.031204	0.473587
N	-1.096612	-1.751139	0.141315
N	1.715756	1.296837	-2.295379
N	2.719391	-0.984920	-0.339308
N	3.562876	0.673503	-3.181900
N	1.705440	1.685822	-3.558400
N	2.809077	1.310301	-4.074508
C	-6.672527	-0.063046	0.531993
C	-7.275612	-0.914112	1.640701
C	-6.675324	1.419208	0.876082
C	-7.432590	-0.293798	-0.765691
C	-4.326572	-0.516317	1.072003
C	-1.959467	-1.260288	1.022227
C	0.138587	-2.047566	0.532421
C	3.274583	0.074375	-0.782021
C	4.323812	0.716518	0.026239
C	1.073356	-2.556545	-0.526510
C	-1.617143	-1.026254	2.355264
C	2.869310	0.664916	-2.069231
C	0.569336	-1.872152	1.837458
C	-0.332408	-1.345632	2.750151
C	4.547382	0.303701	1.344126
C	5.101690	1.748763	-0.497003
C	5.530505	0.905025	2.108495
C	6.090507	2.345582	0.273470
C	6.308747	1.927775	1.576575
C	0.574214	1.505244	-1.430050
H	-8.338103	-0.681463	1.722945
H	-6.826696	-0.730181	2.614613
H	-7.189575	-1.977489	1.411371
H	-7.708504	1.764063	0.935449
H	-6.204399	1.636073	1.832782
H	-6.178031	2.004134	0.100679
H	-7.433678	-1.348089	-1.046593
H	-7.005543	0.282587	-1.587663
H	-8.468916	0.019039	-0.643234
H	-3.295847	-1.301982	-0.497250
H	1.789990	-3.268535	-0.113288
H	0.518163	-3.042112	-1.327083
H	-2.318890	-0.622748	3.064711
H	1.574737	-2.138558	2.131510
H	-0.037725	-1.185629	3.778694
H	3.944453	-0.482961	1.777145
H	4.954249	2.094658	-1.510906
H	5.686948	0.578456	3.128073
H	6.688104	3.141376	-0.151195
H	7.076579	2.396198	2.178251
H	0.874873	1.369656	-0.395593
H	0.211185	2.520896	-1.558527
H	-0.215875	0.800750	-1.677705

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	1.461678
O1	C15	1.324342
O2	N7	1.351632
O2	C20	1.429172
O3	C15	1.212244
N4	C16	1.388944
N4	H40	1.011151
N4	C15	1.363601
N5	C16	1.327200
N5	C17	1.329116
N6	C30	1.447531
N6	N9	1.321604
N6	C22	1.334599
N7	C18	1.275280
N8	C22	1.311160
N8	N10	1.330591
N9	N10	1.274911
C11	C13	1.521671
C11	C14	1.521488
C11	C12	1.522254
C12	H33	1.091222
C12	H32	1.088054
C12	H31	1.090769
C13	H35	1.088152
C13	H34	1.090830
C13	H36	1.091187
C14	H39	1.089419
C14	H38	1.090975
C14	H37	1.091071
C16	C21	1.396046
C17	C23	1.385437
C17	C20	1.501395
C18	C19	1.471908
C18	C22	1.473056
C19	C26	1.394420
C19	C25	1.399009
C20	H42	1.088546
C20	H41	1.091442
C21	H43	1.076374
C21	C24	1.381478
C23	H44	1.080865
C23	C24	1.386858
C24	H45	1.081822
C25	H46	1.081603
C25	C27	1.382889
C26	H47	1.081379
C26	C28	1.388373
C27	C29	1.390905
C27	H48	1.081971
C28	C29	1.385740
C28	H49	1.082012
C29	H50	1.082128
C30	H52	1.086207
C30	H51	1.085763
C30	H53	1.087146

Solvation input


CPCM Dielectric	-0.04601563Eh
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	-1384.99646830	Eh
Nuclear Repulsion	2797.58266913	Eh
Electronic Energy	-4182.57913743	Eh
One Electron Energy	-7444.16537495	Eh
Two Electron Energy	3261.58623751	Eh
Potential Energy	-2764.20896603	Eh
Kinetic Energy	1379.21249773	Eh
Virial Ratio	2.00419368
Dispersion correction	-0.025958293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58492	33.74758	-1.83734
y	2.68156	-2.84467	-0.16311
z	13.38481	-10.66608	2.71874
μ [Debye]			8.35085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9964683	Eh
Final Single Point Energy	-1385.02242659
CPCM Dielectric	-0.04601563	Eh
Nuclear Repulsion	2797.58266913	Eh
Dispersion correction	-0.025958293	Eh

Report data

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