picarbutrazox_E_CONF45_gas

Title:	picarbutrazox_E_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401443
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_CONF45_gas
O	-4.556555	1.115289	-3.026040
O	2.773661	-0.445514	-0.618324
O	-4.059869	2.558027	-1.354893
N	-2.502925	1.155920	-2.264957
N	-0.326992	0.689171	-1.869887
N	0.412785	-2.338823	2.220726
N	2.026611	-1.172423	0.240957
N	2.173227	-2.867531	3.325226
N	0.042191	-3.095496	3.244743
N	1.097402	-3.399778	3.891384
C	-5.960434	1.468749	-3.146233
C	-6.712868	1.172255	-1.854152
C	-6.120915	2.923490	-3.571118
C	-6.450092	0.545572	-4.255097
C	-3.754318	1.698700	-2.141005
C	-1.360404	1.452894	-1.536198
C	0.833164	0.861395	-1.256361
C	2.594900	-1.460604	1.345663
C	3.969921	-1.118693	1.761451
C	1.953403	-0.043071	-1.699008
C	-1.281901	2.435963	-0.548935
C	1.748679	-2.205490	2.276014
C	1.023698	1.814025	-0.265566
C	-0.061952	2.602015	0.080207
C	5.057881	-1.377643	0.931650
C	4.186512	-0.530287	3.004485
C	6.339937	-1.052742	1.342019
C	5.467417	-0.187812	3.402870
C	6.547265	-0.451085	2.574073
C	-0.577330	-1.804367	1.312881
H	-7.782182	1.301600	-2.025433
H	-6.423691	1.834625	-1.042286
H	-6.554843	0.140508	-1.536721
H	-5.547277	3.133301	-4.474954
H	-7.170139	3.116443	-3.797555
H	-5.814868	3.620105	-2.794660
H	-5.909775	0.720734	-5.186000
H	-7.508566	0.721742	-4.444866
H	-6.329537	-0.503188	-3.981761
H	-2.368844	0.427726	-2.949905
H	1.535653	-0.906734	-2.222550
H	2.626147	0.479718	-2.382077
H	-2.133463	3.040365	-0.286574
H	1.982704	1.932706	0.219220
H	0.038406	3.357705	0.848338
H	4.909383	-1.850979	-0.028535
H	3.353489	-0.342668	3.667942
H	7.179939	-1.271304	0.696450
H	5.622393	0.273103	4.368876
H	7.549641	-0.195250	2.890989
H	-0.480035	-2.248869	0.326839
H	-1.551680	-2.036391	1.731319
H	-0.463942	-0.727516	1.216368

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	1.329376
O1	C11	1.452672
O2	C20	1.415154
O2	N7	1.350868
O3	C15	1.204067
N4	H40	1.008661
N4	C15	1.369656
N4	C16	1.387313
N5	C16	1.327615
N5	C17	1.323645
N6	C22	1.343669
N6	N9	1.326086
N6	C30	1.445736
N7	C18	1.275294
N8	C22	1.311253
N8	N10	1.327110
N9	N10	1.274442
C11	C12	1.524316
C11	C13	1.523992
C11	C14	1.523680
C12	H31	1.090642
C12	H32	1.086961
C12	H33	1.090979
C13	H36	1.087117
C13	H35	1.090585
C13	H34	1.090872
C14	H37	1.090507
C14	H38	1.089686
C14	H39	1.090479
C16	C21	1.395448
C17	C23	1.387617
C17	C20	1.506297
C18	C22	1.461676
C18	C19	1.476640
C19	C26	1.392217
C19	C25	1.392581
C20	H42	1.092006
C20	H41	1.092943
C21	C24	1.382631
C21	H43	1.076705
C23	C24	1.385324
C23	H44	1.081108
C24	H45	1.082203
C25	C27	1.384786
C25	H46	1.080765
C26	C28	1.384456
C26	H47	1.081343
C27	H48	1.081726
C27	C29	1.386699
C28	H49	1.081493
C28	C29	1.386466
C29	H50	1.081963
C30	H51	1.085968
C30	H52	1.085488
C30	H53	1.087097

Total SCF energy

	Value	Units
Total Energy	-1384.97220896	Eh
Nuclear Repulsion	2790.61577729	Eh
Electronic Energy	-4175.58798625	Eh
One Electron Energy	-7430.06797674	Eh
Two Electron Energy	3254.47999049	Eh
Potential Energy	-2764.27289059	Eh
Kinetic Energy	1379.30068163	Eh
Virial Ratio	2.00411189
Dispersion correction	-0.025848267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.66331	29.19275	-0.47056
y	13.54618	-12.12249	1.42369
z	-19.62931	17.53937	-2.08994
μ [Debye]			6.53800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97220896	Eh
Final Single Point Energy	-1384.99805722
Nuclear Repulsion	2790.61577729	Eh
Dispersion correction	-0.025848267	Eh

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