picarbutrazox_E_CONF241_gas

Title:	picarbutrazox_E_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401531
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_CONF241_gas
O	-4.576716	1.256931	-2.562882
O	2.704495	-0.625380	-0.664001
O	-3.708186	3.073793	-1.528197
N	-2.448227	1.241981	-2.055792
N	-0.275076	0.661378	-1.855438
N	0.289914	-2.737748	1.993744
N	1.891342	-1.294332	0.179997
N	1.890830	-2.725718	3.419564
N	-0.114790	-3.398023	3.070839
N	0.846133	-3.383547	3.906820
C	-5.932311	1.760620	-2.688912
C	-6.549109	2.015165	-1.318625
C	-5.968431	3.004964	-3.568311
C	-6.658861	0.614091	-3.381214
C	-3.605475	1.972559	-2.003822
C	-1.187182	1.591232	-1.597101
C	0.978779	0.860163	-1.480255
C	2.401328	-1.551075	1.319947
C	3.734861	-1.128194	1.799921
C	1.962117	-0.233163	-1.804646
C	-0.886914	2.775344	-0.922574
C	1.547395	-2.320394	2.220383
C	1.387200	2.008337	-0.816977
C	0.427034	2.966523	-0.537763
C	4.067487	0.223085	1.821269
C	4.658273	-2.067085	2.245951
C	5.309360	0.628571	2.279246
C	5.906041	-1.659425	2.689309
C	6.233981	-0.312662	2.707641
C	-0.594723	-2.583625	0.861906
H	-7.613250	2.223291	-1.437175
H	-6.098158	2.863906	-0.810525
H	-6.457203	1.136025	-0.679205
H	-5.502888	3.864509	-3.092381
H	-5.472376	2.822834	-4.522846
H	-7.006071	3.263367	-3.782981
H	-6.629015	-0.295939	-2.781050
H	-6.220000	0.396103	-4.355487
H	-7.704705	0.877071	-3.537627
H	-2.479954	0.340789	-2.507391
H	1.432944	-1.083447	-2.241136
H	2.710708	0.115754	-2.518556
H	-1.643857	3.512013	-0.712824
H	2.421722	2.148723	-0.534682
H	0.699618	3.875809	-0.018270
H	3.345477	0.962398	1.501102
H	4.401759	-3.117284	2.254676
H	5.554892	1.681938	2.303869
H	6.619553	-2.397026	3.030812
H	7.205590	0.004360	3.062782
H	-0.183693	-3.075458	-0.015684
H	-1.540353	-3.042649	1.133402
H	-0.743298	-1.533124	0.627551

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	1.329654
O1	C11	1.451628
O2	N7	1.349462
O2	C20	1.416344
O3	C15	1.203946
N4	C16	1.386581
N4	H40	1.008511
N4	C15	1.369550
N5	C16	1.327895
N5	C17	1.323794
N6	N9	1.326605
N6	C22	1.344176
N6	C30	1.444782
N7	C18	1.274947
N8	C22	1.311591
N8	N10	1.327234
N9	N10	1.273753
C11	C13	1.524152
C11	C12	1.524113
C11	C14	1.523708
C12	H32	1.087145
C12	H31	1.090764
C12	H33	1.090959
C13	H34	1.087225
C13	H36	1.090666
C13	H35	1.091045
C14	H38	1.090562
C14	H39	1.089685
C14	H37	1.090524
C16	C21	1.395446
C17	C20	1.505837
C17	C23	1.387461
C18	C22	1.460082
C18	C19	1.479025
C19	C26	1.390377
C19	C25	1.391780
C20	H42	1.091695
C20	H41	1.092488
C21	H43	1.076865
C21	C24	1.382421
C23	C24	1.384919
C23	H44	1.081496
C24	H45	1.082116
C25	C27	1.384345
C25	H46	1.081845
C26	C28	1.385524
C26	H47	1.081108
C27	C29	1.387215
C27	H48	1.081885
C28	C29	1.386236
C28	H49	1.081563
C29	H50	1.081967
C30	H51	1.086743
C30	H53	1.086531
C30	H52	1.085647

Total SCF energy

	Value	Units
Total Energy	-1384.97086887	Eh
Nuclear Repulsion	2789.33647425	Eh
Electronic Energy	-4174.30734313	Eh
One Electron Energy	-7427.55550889	Eh
Two Electron Energy	3253.24816576	Eh
Potential Energy	-2764.27608591	Eh
Kinetic Energy	1379.30521704	Eh
Virial Ratio	2.00410761
Dispersion correction	-0.025442322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.82799	28.36852	-0.45947
y	13.78868	-12.78239	1.00628
z	-18.40595	16.18514	-2.22081
μ [Debye]			6.30638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97086887	Eh
Final Single Point Energy	-1384.99631119
Nuclear Repulsion	2789.33647425	Eh
Dispersion correction	-0.025442322	Eh

Report data

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