picarbutrazox_E_CONF83_gas

Title:	picarbutrazox_E_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401415
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_CONF83_gas
O	-4.567680	1.678780	-1.594236
O	2.508420	0.997204	1.221660
O	-3.254133	1.243053	-3.386976
N	-2.397754	1.741581	-1.327752
N	-0.336935	1.895460	-0.420595
N	0.101718	-2.272390	2.133857
N	1.704685	-0.044908	1.517079
N	1.860065	-3.431379	2.535788
N	-0.283172	-3.481001	2.522967
N	0.770803	-4.155614	2.760106
C	-5.842575	1.489488	-2.262547
C	-5.983693	0.057012	-2.764144
C	-6.851637	1.755396	-1.152066
C	-6.026378	2.504189	-3.384525
C	-3.408160	1.525044	-2.226505
C	-1.028317	1.659315	-1.528903
C	0.985635	1.845679	-0.456616
C	2.314215	-1.130127	1.792199
C	3.777178	-1.347091	1.768572
C	1.706773	2.102546	0.839372
C	-0.419401	1.353105	-2.746629
C	1.445639	-2.249691	2.145571
C	1.690309	1.550247	-1.614444
C	0.962032	1.303530	-2.766616
C	4.499409	-1.101585	0.604484
C	4.440936	-1.804567	2.901933
C	5.868120	-1.308595	0.576444
C	5.812893	-1.995523	2.875181
C	6.528638	-1.749162	1.713897
C	-0.883961	-1.274300	1.787203
H	-5.803103	-0.657969	-1.960236
H	-5.306879	-0.164727	-3.585222
H	-7.002439	-0.100968	-3.119645
H	-7.865494	1.644731	-1.535754
H	-6.728376	1.053697	-0.326383
H	-6.751871	2.767642	-0.759038
H	-5.881651	3.521585	-3.018540
H	-7.045403	2.435528	-3.766559
H	-5.347179	2.333171	-4.215759
H	-2.653531	1.977551	-0.381183
H	2.409569	2.931535	0.740461
H	0.981318	2.348057	1.618533
H	-0.999316	1.162028	-3.633766
H	2.771472	1.518423	-1.613357
H	1.470106	1.070895	-3.693298
H	3.989089	-0.765834	-0.288473
H	3.886250	-2.019190	3.804710
H	6.419892	-1.126644	-0.336137
H	6.321126	-2.347808	3.762649
H	7.598630	-1.907933	1.692058
H	-0.822337	-0.423371	2.459929
H	-0.732036	-0.917096	0.772540
H	-1.857397	-1.746963	1.874119

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	1.329619
O1	C11	1.451836
O2	C20	1.417943
O2	N7	1.348799
O3	C15	1.204133
N4	C15	1.369513
N4	C16	1.386574
N4	H40	1.008512
N5	C16	1.327449
N5	C17	1.323997
N6	N9	1.326758
N6	C22	1.344164
N6	C30	1.444962
N7	C18	1.274723
N8	C22	1.311642
N8	N10	1.327150
N9	N10	1.273657
C11	C12	1.524304
C11	C14	1.523889
C11	C13	1.523838
C12	H33	1.090496
C12	H32	1.086929
C12	H31	1.090907
C13	H36	1.090443
C13	H34	1.089665
C13	H35	1.090563
C14	H37	1.090865
C14	H38	1.090448
C14	H39	1.086972
C16	C21	1.395493
C17	C23	1.387231
C17	C20	1.505193
C18	C22	1.460383
C18	C19	1.479153
C19	C26	1.390815
C19	C25	1.391758
C20	H41	1.091297
C20	H42	1.092544
C21	H43	1.076951
C21	C24	1.382467
C23	H44	1.081632
C23	C24	1.385192
C24	H45	1.082126
C25	H46	1.081909
C25	C27	1.384561
C26	C28	1.385441
C26	H47	1.081086
C27	H48	1.081833
C27	C29	1.387149
C28	H49	1.081668
C28	C29	1.386205
C29	H50	1.081928
C30	H51	1.086480
C30	H52	1.086378
C30	H53	1.085607

Total SCF energy

	Value	Units
Total Energy	-1384.97072084	Eh
Nuclear Repulsion	2806.55306608	Eh
Electronic Energy	-4191.52378692	Eh
One Electron Energy	-7461.99290614	Eh
Two Electron Energy	3270.46911922	Eh
Potential Energy	-2764.27749892	Eh
Kinetic Energy	1379.30677809	Eh
Virial Ratio	2.00410637
Dispersion correction	-0.025722238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.33352	27.78863	-0.54489
y	13.02407	-10.80877	2.21530
z	-15.26933	14.46619	-0.80313
μ [Debye]			6.14751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97072084	Eh
Final Single Point Energy	-1384.99644307
Nuclear Repulsion	2806.55306608	Eh
Dispersion correction	-0.025722238	Eh

Report data

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