picarbutrazox_E_CONF138_gas

Title:	picarbutrazox_E_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401568
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_CONF138_gas
O	-4.709381	1.961522	-1.552458
O	2.517685	1.041567	1.022435
O	-3.536075	1.091622	-3.283173
N	-2.531594	1.855368	-1.378266
N	-0.426840	1.922752	-0.567918
N	0.262539	-2.395957	1.536312
N	1.765243	-0.055209	1.243421
N	1.935156	-3.367476	2.460926
N	-0.122161	-3.609109	1.910317
N	0.879538	-4.172041	2.459695
C	-6.029406	1.787799	-2.131021
C	-6.171667	2.594883	-3.415995
C	-6.333209	0.310535	-2.350870
C	-6.950461	2.353569	-1.057273
C	-3.603267	1.586052	-2.187381
C	-1.188750	1.595275	-1.604884
C	0.879786	1.724846	-0.631424
C	2.396471	-1.077785	1.668639
C	3.847868	-1.174347	1.935298
C	1.668984	2.094883	0.596939
C	-0.669838	1.037487	-2.773859
C	1.552942	-2.252062	1.886935
C	1.499845	1.185055	-1.749177
C	0.698396	0.840990	-2.825176
C	4.769232	-0.826603	0.950878
C	4.306180	-1.611535	3.174671
C	6.127808	-0.913047	1.203961
C	5.666066	-1.681998	3.429167
C	6.579298	-1.334094	2.445937
C	-0.665151	-1.520904	0.854370
H	-5.897326	3.638328	-3.254005
H	-7.213741	2.576542	-3.737398
H	-5.565808	2.197694	-4.226552
H	-6.180921	-0.260480	-1.433754
H	-7.379669	0.197109	-2.636455
H	-5.724517	-0.126600	-3.138693
H	-6.740457	3.406786	-0.867782
H	-6.847105	1.809581	-0.117745
H	-7.988717	2.272214	-1.377831
H	-2.715334	2.267375	-0.476114
H	2.342715	2.930399	0.398434
H	0.978277	2.387195	1.391823
H	-1.305259	0.770614	-3.601485
H	2.570439	1.034809	-1.774887
H	1.138289	0.413865	-3.716874
H	4.427819	-0.502224	-0.022605
H	3.602003	-1.904005	3.940324
H	6.835331	-0.650125	0.428986
H	6.011195	-2.019529	4.397140
H	7.641072	-1.397389	2.644380
H	-0.267254	-1.217377	-0.110857
H	-1.584297	-2.081254	0.714258
H	-0.858608	-0.627010	1.440252

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	1.451682
O1	C15	1.329509
O2	N7	1.348303
O2	C20	1.418032
O3	C15	1.204050
N4	H40	1.008657
N4	C15	1.369555
N4	C16	1.386447
N5	C16	1.327798
N5	C17	1.323054
N6	N9	1.326504
N6	C22	1.344910
N6	C30	1.446157
N7	C18	1.274724
N8	N10	1.327274
N8	C22	1.311374
N9	N10	1.273621
C11	C12	1.524067
C11	C14	1.523605
C11	C13	1.524119
C12	H33	1.087119
C12	H31	1.091000
C12	H32	1.090667
C13	H35	1.090643
C13	H36	1.087317
C13	H34	1.091032
C14	H39	1.089657
C14	H37	1.090539
C14	H38	1.090559
C16	C21	1.395313
C17	C23	1.387523
C17	C20	1.506199
C18	C19	1.478846
C18	C22	1.462231
C19	C25	1.392451
C19	C26	1.391844
C20	H41	1.091515
C20	H42	1.092869
C21	H43	1.077008
C21	C24	1.383224
C23	H44	1.081391
C23	C24	1.385090
C24	H45	1.082158
C25	H46	1.081413
C25	C27	1.384649
C26	C28	1.385288
C26	H47	1.080569
C27	C29	1.386949
C27	H48	1.081805
C28	H49	1.081671
C28	C29	1.386280
C29	H50	1.082012
C30	H53	1.086154
C30	H51	1.087251
C30	H52	1.085566

Total SCF energy

	Value	Units
Total Energy	-1384.97058845	Eh
Nuclear Repulsion	2808.98487963	Eh
Electronic Energy	-4193.95546808	Eh
One Electron Energy	-7466.79411025	Eh
Two Electron Energy	3272.83864217	Eh
Potential Energy	-2764.27013748	Eh
Kinetic Energy	1379.29954902	Eh
Virial Ratio	2.00411154
Dispersion correction	-0.026298352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.04240	28.52777	-0.51463
y	14.19603	-11.96049	2.23554
z	-14.22102	13.33172	-0.88930
μ [Debye]			6.25371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97058845	Eh
Final Single Point Energy	-1384.99688681
Nuclear Repulsion	2808.98487963	Eh
Dispersion correction	-0.026298352	Eh

Report data

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