picarbutrazox_E_CONF248_gas

Title:	picarbutrazox_E_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401524
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_CONF248_gas
O	-2.919262	1.245597	-0.943239
O	3.099047	-0.910507	-0.795336
O	-2.118717	3.335254	-0.586383
N	-0.754586	1.545820	-0.979584
N	1.454326	1.146132	-0.904032
N	1.797489	-1.563278	3.121936
N	2.740815	-1.147397	0.491426
N	0.364765	-2.967910	2.367909
N	1.182218	-2.116630	4.158161
N	0.334245	-2.947102	3.694509
C	-4.324383	1.564512	-0.782248
C	-4.787014	2.537339	-1.859944
C	-5.003308	0.213398	-0.970642
C	-4.608605	2.093599	0.618812
C	-1.962861	2.162740	-0.813418
C	0.514396	2.074335	-0.808443
C	2.721711	1.473264	-0.741674
C	1.656368	-1.806253	0.623252
C	0.744123	-2.244621	-0.452519
C	3.718687	0.346456	-0.886110
C	0.808008	3.415847	-0.557822
C	1.282024	-2.103142	2.004971
C	3.126499	2.771541	-0.469363
C	2.141063	3.744606	-0.389152
C	1.201458	-2.939818	-1.566209
C	-0.606899	-1.913565	-0.363567
C	0.321483	-3.290442	-2.578282
C	-1.478711	-2.241820	-1.388262
C	-1.015298	-2.933474	-2.498684
C	2.813749	-0.558534	3.331632
H	-4.536966	2.165273	-2.854613
H	-4.351914	3.526366	-1.738612
H	-5.871736	2.640858	-1.811371
H	-4.666748	-0.506515	-0.223150
H	-6.082745	0.319831	-0.866455
H	-4.801765	-0.197814	-1.960761
H	-5.687380	2.170003	0.760813
H	-4.180034	3.078272	0.788059
H	-4.226575	1.410534	1.379094
H	-0.749339	0.552360	-1.170703
H	4.174073	0.374769	-1.878500
H	4.520413	0.445381	-0.145420
H	0.033342	4.161567	-0.492401
H	4.170807	3.015789	-0.325298
H	2.409878	4.773120	-0.186341
H	2.241835	-3.222169	-1.643143
H	-0.982770	-1.396531	0.509556
H	0.685614	-3.840580	-3.435619
H	-2.521828	-1.965174	-1.311976
H	-1.696571	-3.199498	-3.295993
H	2.827403	-0.335099	4.393879
H	3.786785	-0.925057	3.016626
H	2.580769	0.340481	2.767210

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	1.449824
O1	C15	1.331431
O2	N7	1.356541
O2	C20	1.404332
O3	C15	1.204419
N4	C15	1.366795
N4	H40	1.011690
N4	C16	1.385255
N5	C17	1.318954
N5	C16	1.324449
N6	C30	1.444392
N6	N9	1.326092
N6	C22	1.343417
N7	C18	1.275733
N8	N10	1.327114
N8	C22	1.311835
N9	N10	1.274251
C11	C14	1.524364
C11	C12	1.523761
C11	C13	1.523791
C12	H32	1.087294
C12	H33	1.090732
C12	H31	1.091019
C13	H35	1.089664
C13	H34	1.091005
C13	H36	1.090894
C14	H39	1.091125
C14	H38	1.087152
C14	H37	1.090760
C16	C21	1.395949
C17	C23	1.386914
C17	C20	1.511463
C18	C22	1.461993
C18	C19	1.477038
C19	C25	1.390237
C19	C26	1.393833
C20	H41	1.092253
C20	H42	1.095980
C21	C24	1.383318
C21	H43	1.077258
C23	H44	1.082123
C23	C24	1.387218
C24	H45	1.082236
C25	H46	1.080752
C25	C27	1.386212
C26	H47	1.082103
C26	C28	1.384849
C27	C29	1.385910
C27	H48	1.081790
C28	C29	1.387867
C28	H49	1.081871
C29	H50	1.081944
C30	H51	1.085577
C30	H52	1.086447
C30	H53	1.086775

Total SCF energy

	Value	Units
Total Energy	-1384.96654579	Eh
Nuclear Repulsion	2986.79084926	Eh
Electronic Energy	-4371.75739505	Eh
One Electron Energy	-7822.77584534	Eh
Two Electron Energy	3451.01845029	Eh
Potential Energy	-2764.27017656	Eh
Kinetic Energy	1379.30363076	Eh
Virial Ratio	2.00410563
Dispersion correction	-0.029308276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.16996	22.91216	0.74220
y	13.21018	-11.86244	1.34774
z	-8.75918	7.42467	-1.33451
μ [Debye]			5.17689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96654579	Eh
Final Single Point Energy	-1384.99585407
Nuclear Repulsion	2986.79084926	Eh
Dispersion correction	-0.029308276	Eh

Report data

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