picarbutrazox_E_CONF282_gas

Title:	picarbutrazox_E_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401510
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_CONF282_gas
O	-3.256535	0.281508	-1.309958
O	3.137755	-0.097246	-0.265765
O	-2.929097	2.366558	-2.133581
N	-1.204669	1.002625	-1.506764
N	1.029783	1.206271	-1.287772
N	0.973544	0.428853	3.245155
N	2.489614	0.098704	0.901912
N	0.735764	-1.694788	3.397406
N	0.308875	0.169713	4.364211
N	0.179315	-1.094453	4.442143
C	-4.707245	0.284557	-1.359318
C	-5.197227	0.408603	-2.797001
C	-5.067649	-1.085457	-0.798792
C	-5.281079	1.378263	-0.466464
C	-2.525020	1.320651	-1.695307
C	-0.088477	1.803195	-1.682965
C	2.177195	1.855564	-1.356062
C	1.934687	-0.947333	1.375598
C	1.896399	-2.285396	0.744415
C	3.414541	1.135469	-0.872249
C	-0.104575	3.095720	-2.207442
C	1.238765	-0.744678	2.645562
C	2.272191	3.150270	-1.845280
C	1.106900	3.758853	-2.282514
C	2.265906	-3.419838	1.460594
C	1.475855	-2.417429	-0.578165
C	2.229678	-4.667130	0.857657
C	1.425264	-3.668023	-1.169950
C	1.807884	-4.794820	-0.456429
C	1.249963	1.795949	2.869547
H	-6.274954	0.243697	-2.825199
H	-4.733922	-0.346738	-3.433371
H	-4.998524	1.390564	-3.220031
H	-4.703171	-1.206158	0.221883
H	-6.150291	-1.208048	-0.783998
H	-4.647884	-1.887132	-1.407353
H	-4.873585	1.312596	0.543381
H	-6.361470	1.249066	-0.391780
H	-5.091021	2.375597	-0.855537
H	-0.996703	0.100362	-1.105437
H	4.063259	0.898497	-1.718323
H	3.979249	1.787841	-0.196080
H	-1.019794	3.560521	-2.533558
H	3.223637	3.664521	-1.881738
H	1.135947	4.765045	-2.679601
H	2.576083	-3.333403	2.491935
H	1.185950	-1.541026	-1.142526
H	2.525172	-5.541593	1.421606
H	1.090206	-3.761930	-2.194499
H	1.773266	-5.770423	-0.923276
H	0.866706	2.001417	1.873563
H	0.754634	2.432206	3.596333
H	2.319132	1.988761	2.876498

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	1.451553
O1	C15	1.327941
O2	N7	1.349797
O2	C20	1.401435
O3	C15	1.203862
N4	C15	1.371137
N4	C16	1.384862
N4	H40	1.009154
N5	C17	1.320151
N5	C16	1.327781
N6	C30	1.444452
N6	C22	1.344258
N6	N9	1.327111
N7	C18	1.275349
N8	N10	1.327220
N8	C22	1.311864
N9	N10	1.273175
C11	C12	1.523943
C11	C13	1.523489
C11	C14	1.524030
C12	H31	1.090635
C12	H32	1.090944
C12	H33	1.087513
C13	H34	1.090500
C13	H35	1.089661
C13	H36	1.090519
C14	H39	1.087279
C14	H37	1.090940
C14	H38	1.090649
C16	C21	1.394975
C17	C23	1.387308
C17	C20	1.511171
C18	C19	1.479956
C18	C22	1.462253
C19	C25	1.391548
C19	C26	1.394097
C20	H42	1.096216
C20	H41	1.092168
C21	H43	1.077041
C21	C24	1.383132
C23	H44	1.082143
C23	C24	1.385442
C24	H45	1.082102
C25	H46	1.080437
C25	C27	1.385851
C26	C28	1.384469
C26	H47	1.081957
C27	H48	1.081684
C27	C29	1.386015
C28	H49	1.082027
C28	C29	1.387509
C29	H50	1.082102
C30	H53	1.086438
C30	H52	1.085538
C30	H51	1.086778

Total SCF energy

	Value	Units
Total Energy	-1384.96885607	Eh
Nuclear Repulsion	2918.40916952	Eh
Electronic Energy	-4303.37802558	Eh
One Electron Energy	-7685.99790573	Eh
Two Electron Energy	3382.61988015	Eh
Potential Energy	-2764.27103718	Eh
Kinetic Energy	1379.30218111	Eh
Virial Ratio	2.00410836
Dispersion correction	-0.026625755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.30573	23.78906	0.48333
y	3.17045	-2.16836	1.00210
z	-13.40104	11.63079	-1.77024
μ [Debye]			5.31447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96885607	Eh
Final Single Point Energy	-1384.99548182
Nuclear Repulsion	2918.40916952	Eh
Dispersion correction	-0.026625755	Eh

Report data

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