picarbutrazox_E_CONF115_gas

Title:	picarbutrazox_E_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401572
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_CONF115_gas
O	-5.417943	-0.675310	0.322621
O	1.829966	-1.736463	-0.387473
O	-4.802600	1.050171	-1.006957
N	-3.372005	-0.644023	-0.455209
N	-1.264692	-1.225087	-1.025873
N	1.998428	-0.323420	2.162026
N	2.715262	-0.819758	-0.838983
N	4.018722	-1.002009	2.373514
N	2.175904	-0.672219	3.427566
N	3.379389	-1.075090	3.538514
C	-6.789435	-0.246397	0.537963
C	-7.559099	-0.189184	-0.776556
C	-7.355937	-1.349992	1.422746
C	-6.832362	1.086912	1.275069
C	-4.572559	0.016588	-0.433765
C	-2.221230	-0.315703	-1.155641
C	-0.110168	-1.052856	-1.657421
C	3.390763	-0.258546	0.086046
C	4.432094	0.708446	-0.304336
C	0.935453	-2.109610	-1.426809
C	-2.059496	0.843480	-1.919202
C	3.149130	-0.538775	1.511360
C	0.147348	0.055046	-2.449707
C	-0.851074	1.011177	-2.566092
C	4.726024	0.913895	-1.655437
C	5.125965	1.446628	0.652028
C	5.679170	1.838860	-2.034297
C	6.083005	2.373906	0.266406
C	6.362261	2.575543	-1.074188
C	0.725829	0.171633	1.695942
H	-8.617060	-0.030496	-0.563755
H	-7.472813	-1.130253	-1.321760
H	-7.225107	0.619444	-1.421900
H	-8.397422	-1.136412	1.661775
H	-7.319607	-2.318424	0.922618
H	-6.806700	-1.428650	2.361497
H	-7.861872	1.305697	1.561417
H	-6.475031	1.911808	0.663264
H	-6.240115	1.047886	2.190511
H	-3.307982	-1.519476	0.041860
H	0.460486	-3.026748	-1.082040
H	1.498180	-2.318041	-2.340138
H	-2.846795	1.573180	-2.006056
H	1.098745	0.167801	-2.949367
H	-0.691125	1.894852	-3.169784
H	4.206128	0.337582	-2.407830
H	4.940861	1.294232	1.705831
H	5.896823	1.982763	-3.084394
H	6.614397	2.934766	1.023682
H	7.111926	3.296283	-1.372334
H	0.872468	0.782576	0.808923
H	0.057647	-0.650634	1.451153
H	0.284552	0.780438	2.479579

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	1.453041
O1	C15	1.328727
O2	N7	1.352020
O2	C20	1.421130
O3	C15	1.204061
N4	C16	1.386608
N4	H40	1.008759
N4	C15	1.370473
N5	C16	1.326192
N5	C17	1.327193
N6	C22	1.339350
N6	C30	1.442851
N6	N9	1.324670
N7	C18	1.275515
N8	C22	1.309231
N8	N10	1.330907
N9	N10	1.273967
C11	C12	1.524341
C11	C13	1.523708
C11	C14	1.524100
C12	H31	1.090756
C12	H33	1.087152
C12	H32	1.091010
C13	H36	1.090459
C13	H34	1.089698
C13	H35	1.090554
C14	H38	1.087403
C14	H37	1.090758
C14	H39	1.091015
C16	C21	1.397458
C17	C23	1.386174
C17	C20	1.504405
C18	C22	1.472561
C18	C19	1.473717
C19	C25	1.397883
C19	C26	1.393198
C20	H42	1.092829
C20	H41	1.088853
C21	C24	1.380896
C21	H43	1.076961
C23	H44	1.080523
C23	C24	1.387292
C24	H45	1.082086
C25	H46	1.080983
C25	C27	1.381153
C26	C28	1.387254
C26	H47	1.080735
C27	H48	1.082028
C27	C29	1.389649
C28	H49	1.081854
C28	C29	1.384136
C29	H50	1.081829
C30	H51	1.086995
C30	H53	1.086028
C30	H52	1.087434

Total SCF energy

	Value	Units
Total Energy	-1384.97150309	Eh
Nuclear Repulsion	2802.44434391	Eh
Electronic Energy	-4187.41584700	Eh
One Electron Energy	-7453.38855696	Eh
Two Electron Energy	3265.97270996	Eh
Potential Energy	-2764.25864979	Eh
Kinetic Energy	1379.28714670	Eh
Virial Ratio	2.00412123
Dispersion correction	-0.026504374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.23749	35.39302	-1.84448
y	6.57077	-5.72499	0.84578
z	-3.79293	2.20549	-1.58744
μ [Debye]			6.54847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97150309	Eh
Final Single Point Energy	-1384.99800747
Nuclear Repulsion	2802.44434391	Eh
Dispersion correction	-0.026504374	Eh

Report data

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