picarbutrazox_E_CONF394_gas

Title:	picarbutrazox_E_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401462
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_CONF394_gas
O	-5.565823	-0.028753	1.740341
O	1.959042	-1.838341	0.102202
O	-5.198885	0.518883	-0.426730
N	-3.660266	-0.605764	0.833833
N	-1.541187	-1.328123	0.544788
N	5.079867	-1.105699	-1.384533
N	2.247310	-0.577162	0.490772
N	3.263868	-0.952553	-2.506662
N	5.306138	-1.620360	-2.586577
N	4.219173	-1.520121	-3.241341
C	-6.885707	0.560663	1.843936
C	-7.284588	0.254922	3.282749
C	-6.825809	2.069243	1.632474
C	-7.862659	-0.106543	0.882387
C	-4.855872	0.018043	0.613578
C	-2.579084	-0.736295	-0.028815
C	-0.430159	-1.507179	-0.153000
C	3.182734	-0.038698	-0.183987
C	3.659493	1.295172	0.213415
C	0.681834	-2.207431	0.582436
C	-2.557266	-0.290909	-1.350264
C	3.807199	-0.696686	-1.344002
C	-0.294345	-1.102984	-1.472598
C	-1.388218	-0.487644	-2.060908
C	4.291776	2.120251	-0.714954
C	3.479848	1.755303	1.518521
C	4.735742	3.380627	-0.345802
C	3.924432	3.013300	1.882146
C	4.556088	3.829768	0.952859
C	6.102906	-1.051675	-0.369282
H	-7.317291	-0.819623	3.466127
H	-8.275284	0.659821	3.488217
H	-6.586807	0.701628	3.991969
H	-6.583859	2.335214	0.606490
H	-7.796857	2.504718	1.871209
H	-6.089400	2.526774	2.294812
H	-8.873176	0.243072	1.097916
H	-7.856271	-1.190081	1.009613
H	-7.644298	0.123069	-0.157347
H	-3.484418	-0.976542	1.755022
H	0.593043	-2.011707	1.654114
H	0.622961	-3.286529	0.424498
H	-3.410592	0.190483	-1.797097
H	0.626561	-1.247360	-2.021880
H	-1.328951	-0.152581	-3.088093
H	4.417636	1.793069	-1.739860
H	2.992913	1.118531	2.244360
H	5.216996	4.014066	-1.078738
H	3.782296	3.357900	2.897753
H	4.906059	4.811937	1.241402
H	6.370069	-0.019592	-0.149945
H	5.755504	-1.532690	0.542218
H	6.973360	-1.579585	-0.745114

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	1.332597
O1	C11	1.449219
O2	N7	1.350799
O2	C20	1.413546
O3	C15	1.204466
N4	C15	1.366426
N4	H40	1.008458
N4	C16	1.389300
N5	C16	1.325334
N5	C17	1.324142
N6	N9	1.327021
N6	C22	1.337392
N6	C30	1.442311
N7	C18	1.272895
N8	N10	1.332101
N8	C22	1.308608
N9	N10	1.272893
C11	C12	1.524062
C11	C13	1.524506
C11	C14	1.524525
C12	H33	1.090613
C12	H32	1.089788
C12	H31	1.090570
C13	H34	1.087163
C13	H36	1.091020
C13	H35	1.090673
C14	H38	1.091000
C14	H37	1.090792
C14	H39	1.086945
C16	C21	1.394658
C17	C23	1.386780
C17	C20	1.505904
C18	C19	1.471202
C18	C22	1.472596
C19	C25	1.393702
C19	C26	1.395455
C20	H41	1.093017
C20	H42	1.092183
C21	C24	1.382170
C21	H43	1.076830
C23	C24	1.386113
C23	H44	1.081953
C24	H45	1.082076
C25	C27	1.386336
C25	H46	1.083199
C26	H47	1.081400
C26	C28	1.382908
C27	C29	1.385830
C27	H48	1.081686
C28	C29	1.388951
C28	H49	1.081855
C29	H50	1.081847
C30	H53	1.085186
C30	H52	1.087610
C30	H51	1.088430

Total SCF energy

	Value	Units
Total Energy	-1384.97078280	Eh
Nuclear Repulsion	2755.02760811	Eh
Electronic Energy	-4139.99839091	Eh
One Electron Energy	-7359.42367408	Eh
Two Electron Energy	3219.42528317	Eh
Potential Energy	-2764.27252318	Eh
Kinetic Energy	1379.30174038	Eh
Virial Ratio	2.00411008
Dispersion correction	-0.025224601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.22318	31.76974	0.54656
y	10.62472	-9.80938	0.81534
z	16.93410	-14.71699	2.21711
μ [Debye]			6.16305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9707828	Eh
Final Single Point Energy	-1384.9960074
Nuclear Repulsion	2755.02760811	Eh
Dispersion correction	-0.025224601	Eh

Report data

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