picarbutrazox_E_CONF242_gas

Title:	picarbutrazox_E_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401530
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_CONF242_gas
O	-2.506357	2.168391	0.351831
O	3.311581	-0.465844	-0.251729
O	-2.648558	2.189775	-1.908631
N	-0.725588	1.641407	-0.803957
N	1.293331	0.832333	-1.370146
N	0.854448	-3.842135	-0.161467
N	2.581222	-1.610371	-0.217156
N	0.265990	-3.317434	1.831749
N	0.065754	-4.803673	0.299289
N	-0.274935	-4.478166	1.482908
C	-3.877748	2.560040	0.614346
C	-4.157868	3.954228	0.066625
C	-4.855866	1.527189	0.066025
C	-3.942479	2.575710	2.136837
C	-2.036030	2.022340	-0.885321
C	0.132435	1.274752	-1.828038
C	2.216975	0.411181	-2.213643
C	1.750056	-1.675975	0.748733
C	1.465065	-0.630512	1.752217
C	3.502986	-0.077613	-1.588727
C	-0.157794	1.343957	-3.192452
C	0.977045	-2.916587	0.804889
C	2.029090	0.417304	-3.586959
C	0.820937	0.904886	-4.064985
C	0.140906	-0.254499	1.972003
C	2.479599	0.020689	2.445732
C	-0.160352	0.778379	2.843908
C	2.173433	1.038166	3.335867
C	0.857266	1.427391	3.528636
C	1.390283	-3.922599	-1.500495
H	-3.423066	4.672683	0.432769
H	-5.139183	4.285480	0.408079
H	-4.157494	3.980247	-1.020201
H	-4.606120	0.526060	0.420173
H	-5.860195	1.758504	0.422793
H	-4.882419	1.515149	-1.020562
H	-3.228363	3.284513	2.557896
H	-3.734188	1.588414	2.551800
H	-4.939069	2.869044	2.465560
H	-0.321125	1.523855	0.115847
H	3.931359	-0.894632	-2.180276
H	4.235962	0.731322	-1.551653
H	-1.103138	1.715540	-3.551077
H	2.794538	0.053396	-4.259536
H	0.632552	0.935741	-5.130152
H	-0.661321	-0.765613	1.456947
H	3.510854	-0.269454	2.304958
H	-1.191628	1.068963	2.992219
H	2.969780	1.532363	3.876075
H	0.623387	2.229790	4.215741
H	0.932198	-4.784455	-1.975658
H	1.151943	-3.021778	-2.059935
H	2.469795	-4.041745	-1.476165

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	1.331572
O1	C11	1.450178
O2	C20	1.405319
O2	N7	1.358146
O3	C15	1.204321
N4	H40	1.011656
N4	C16	1.385417
N4	C15	1.367109
N5	C17	1.319839
N5	C16	1.324039
N6	C22	1.343694
N6	C30	1.444503
N6	N9	1.326231
N7	C18	1.275963
N8	C22	1.311762
N8	N10	1.327249
N9	N10	1.273961
C11	C14	1.523947
C11	C12	1.523885
C11	C13	1.524517
C12	H33	1.087137
C12	H32	1.090549
C12	H31	1.090951
C13	H36	1.086978
C13	H34	1.090896
C13	H35	1.090627
C14	H39	1.089631
C14	H37	1.090713
C14	H38	1.091024
C16	C21	1.396656
C17	C20	1.511047
C17	C23	1.386122
C18	C19	1.476886
C18	C22	1.462812
C19	C25	1.393947
C19	C26	1.390793
C20	H42	1.092247
C20	H41	1.095880
C21	H43	1.077201
C21	C24	1.382755
C23	C24	1.387760
C23	H44	1.081989
C24	H45	1.082138
C25	H46	1.081706
C25	C27	1.384851
C26	C28	1.386123
C26	H47	1.080503
C27	H48	1.081649
C27	C29	1.387665
C28	H49	1.081769
C28	C29	1.385984
C29	H50	1.081969
C30	H53	1.086340
C30	H52	1.086857
C30	H51	1.085549

Total SCF energy

	Value	Units
Total Energy	-1384.96635342	Eh
Nuclear Repulsion	2995.76586031	Eh
Electronic Energy	-4380.73221373	Eh
One Electron Energy	-7840.71119164	Eh
Two Electron Energy	3459.97897791	Eh
Potential Energy	-2764.27088467	Eh
Kinetic Energy	1379.30453125	Eh
Virial Ratio	2.00410484
Dispersion correction	-0.029732541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.62116	20.38492	0.76376
y	19.50563	-17.95058	1.55505
z	-0.20507	-0.93574	-1.14081
μ [Debye]			5.27260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96635342	Eh
Final Single Point Energy	-1384.99608596
Nuclear Repulsion	2995.76586031	Eh
Dispersion correction	-0.029732541	Eh

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