picarbutrazox_E_CONF244_gas

Title:	picarbutrazox_E_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401528
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_CONF244_gas
O	-3.025467	1.067688	-1.028117
O	3.049032	-1.006655	-0.825523
O	-2.227003	3.184761	-0.911666
N	-0.864691	1.368524	-1.166049
N	1.352036	0.995774	-1.163688
N	2.123578	-1.036129	3.247188
N	2.800401	-1.022595	0.508549
N	0.550906	-2.435861	2.846572
N	1.572958	-1.375435	4.404754
N	0.640501	-2.206077	4.150268
C	-4.430496	1.403149	-0.901548
C	-4.713652	2.076839	0.436026
C	-4.892769	2.259565	-2.075125
C	-5.110190	0.040273	-0.950066
C	-2.070852	1.995871	-1.023102
C	0.405206	1.920563	-1.121295
C	2.621650	1.351863	-1.108451
C	1.740294	-1.651294	0.838354
C	0.756747	-2.272716	-0.072929
C	3.625911	0.225143	-1.178213
C	0.691705	3.285053	-1.040291
C	1.479496	-1.705576	2.275892
C	3.020212	2.675959	-1.008403
C	2.026008	3.643377	-0.985378
C	1.143581	-3.161424	-1.069088
C	-0.588086	-1.927854	0.047997
C	0.199617	-3.690011	-1.936035
C	-1.525097	-2.436386	-0.835778
C	-1.132401	-3.322741	-1.828871
C	3.210625	-0.085635	3.212500
H	-4.331717	1.477733	1.264032
H	-5.792113	2.170414	0.569802
H	-4.282282	3.072568	0.498072
H	-5.978463	2.358507	-2.043444
H	-4.466376	3.259258	-2.050710
H	-4.633487	1.792683	-3.026429
H	-4.897006	-0.477065	-1.886486
H	-6.190627	0.158197	-0.871899
H	-4.785204	-0.594532	-0.124282
H	-0.859478	0.359608	-1.240253
H	3.974211	0.096568	-2.205532
H	4.497740	0.446835	-0.552429
H	-0.089722	4.026111	-1.015332
H	4.066780	2.944522	-0.949833
H	2.289743	4.690587	-0.914364
H	2.179381	-3.454537	-1.166126
H	-0.906807	-1.257140	0.834481
H	0.509453	-4.388319	-2.701893
H	-2.563249	-2.147492	-0.738567
H	-1.864738	-3.730042	-2.513417
H	3.361964	0.262523	4.229543
H	4.117815	-0.554137	2.841174
H	2.963072	0.752844	2.566875

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	1.331480
O1	C11	1.450055
O2	N7	1.357137
O2	C20	1.405171
O3	C15	1.204268
N4	C16	1.385420
N4	C15	1.367049
N4	H40	1.011655
N5	C16	1.324205
N5	C17	1.319761
N6	C30	1.444408
N6	N9	1.325998
N6	C22	1.344030
N7	C18	1.275876
N8	N10	1.326820
N8	C22	1.311972
N9	N10	1.274443
C11	C12	1.524185
C11	C13	1.524607
C11	C14	1.523735
C12	H32	1.090748
C12	H33	1.086925
C12	H31	1.091053
C13	H35	1.087103
C13	H34	1.090653
C13	H36	1.090956
C14	H39	1.091106
C14	H38	1.089661
C14	H37	1.090857
C16	C21	1.396595
C17	C23	1.386395
C17	C20	1.510928
C18	C22	1.462012
C18	C19	1.477825
C19	C25	1.389883
C19	C26	1.393603
C20	H41	1.092350
C20	H42	1.095828
C21	C24	1.382670
C21	H43	1.077227
C23	C24	1.387397
C23	H44	1.082063
C24	H45	1.082242
C25	H46	1.080839
C25	C27	1.386387
C26	C28	1.384793
C26	H47	1.081664
C27	C29	1.385873
C27	H48	1.081744
C28	H49	1.081975
C28	C29	1.387829
C29	H50	1.082042
C30	H51	1.085585
C30	H53	1.086812
C30	H52	1.086449

Total SCF energy

	Value	Units
Total Energy	-1384.96660334	Eh
Nuclear Repulsion	2982.24510291	Eh
Electronic Energy	-4367.21170625	Eh
One Electron Energy	-7813.73561497	Eh
Two Electron Energy	3446.52390872	Eh
Potential Energy	-2764.26641632	Eh
Kinetic Energy	1379.29981298	Eh
Virial Ratio	2.00410845
Dispersion correction	-0.029167767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.88414	23.56182	0.67768
y	11.07377	-10.05174	1.02203
z	-10.48288	8.84576	-1.63711
μ [Debye]			5.19917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96660334	Eh
Final Single Point Energy	-1384.9957711
Nuclear Repulsion	2982.24510291	Eh
Dispersion correction	-0.029167767	Eh

Report data

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