picarbutrazox_E_CONF64_gas

Title:	picarbutrazox_E_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401423
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_CONF64_gas
O	-4.615827	-0.045507	0.057501
O	1.952835	-0.923061	1.738019
O	-4.127483	-1.582482	-1.532988
N	-2.724625	-1.131323	0.213063
N	-0.665464	-1.801931	0.847480
N	1.384977	2.003313	1.623857
N	2.654025	-0.700001	0.602884
N	3.432720	2.246291	2.198040
N	1.434260	2.955242	2.544640
N	2.655689	3.088604	2.877154
C	-5.916766	0.339982	-0.461190
C	-6.385533	1.390963	0.537187
C	-5.787008	0.958667	-1.847909
C	-6.875139	-0.844716	-0.456659
C	-3.867284	-0.975170	-0.526875
C	-1.642716	-1.964139	-0.030089
C	0.441456	-2.525347	0.735994
C	3.004242	0.515640	0.451938
C	3.772080	0.872395	-0.754326
C	1.502999	-2.263853	1.768930
C	-1.570451	-2.890172	-1.075503
C	2.631722	1.563272	1.420364
C	0.619917	-3.458627	-0.269026
C	-0.414879	-3.636862	-1.177711
C	4.449712	2.086341	-0.843564
C	3.825502	-0.013543	-1.833583
C	5.167870	2.405058	-1.986970
C	4.542188	0.310108	-2.969878
C	5.216622	1.522125	-3.052199
C	0.139757	1.589473	1.024664
H	-6.470426	0.975467	1.541898
H	-7.366598	1.766312	0.247350
H	-5.701248	2.239311	0.574096
H	-5.497423	0.231002	-2.602116
H	-6.747953	1.381369	-2.143488
H	-5.058585	1.770749	-1.847534
H	-7.880417	-0.493623	-0.692739
H	-6.914883	-1.311856	0.528399
H	-6.605947	-1.600836	-1.190110
H	-2.625667	-0.570017	1.045006
H	1.093613	-2.396861	2.770971
H	2.344277	-2.950751	1.643699
H	-2.380946	-3.014462	-1.773613
H	1.539773	-4.021432	-0.344487
H	-0.319878	-4.360152	-1.976904
H	4.444420	2.777648	-0.012179
H	3.294412	-0.953849	-1.778162
H	5.693763	3.349028	-2.037947
H	4.570767	-0.383717	-3.799642
H	5.775173	1.774689	-3.943894
H	-0.176371	0.627579	1.421698
H	-0.603584	2.349706	1.243697
H	0.257546	1.504005	-0.053691

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	1.452613
O1	C15	1.328941
O2	N7	1.352758
O2	C20	1.414578
O3	C15	1.203659
N4	C15	1.370241
N4	H40	1.008457
N4	C16	1.386807
N5	C16	1.323427
N5	C17	1.327039
N6	C30	1.442522
N6	C22	1.337692
N6	N9	1.325307
N7	C18	1.274056
N8	C22	1.308775
N8	N10	1.332090
N9	N10	1.272886
C11	C13	1.524007
C11	C12	1.523503
C11	C14	1.523814
C12	H32	1.089670
C12	H33	1.090551
C12	H31	1.090545
C13	H34	1.087283
C13	H35	1.090623
C13	H36	1.090907
C14	H37	1.090680
C14	H38	1.090935
C14	H39	1.087259
C16	C21	1.398445
C17	C20	1.504064
C17	C23	1.383085
C18	C19	1.473744
C18	C22	1.474501
C19	C25	1.393131
C19	C26	1.397332
C20	H41	1.090584
C20	H42	1.093280
C21	C24	1.379616
C21	H43	1.076897
C23	H44	1.081008
C23	C24	1.388625
C24	H45	1.082074
C25	H46	1.081265
C25	C27	1.387339
C26	C28	1.381867
C26	H47	1.081343
C27	C29	1.384435
C27	H48	1.081777
C28	H49	1.081997
C28	C29	1.389469
C29	H50	1.082076
C30	H53	1.088131
C30	H52	1.085581
C30	H51	1.087572

Total SCF energy

	Value	Units
Total Energy	-1384.97187698	Eh
Nuclear Repulsion	2843.65150425	Eh
Electronic Energy	-4228.62338123	Eh
One Electron Energy	-7535.88599372	Eh
Two Electron Energy	3307.26261250	Eh
Potential Energy	-2764.27695222	Eh
Kinetic Energy	1379.30507525	Eh
Virial Ratio	2.00410845
Dispersion correction	-0.026271047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.44414	31.75687	-1.68727
y	-0.74813	-0.49912	-1.24724
z	-12.69291	11.17050	-1.52242
μ [Debye]			6.58922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97187698	Eh
Final Single Point Energy	-1384.99814802
Nuclear Repulsion	2843.65150425	Eh
Dispersion correction	-0.026271047	Eh

Report data

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