picarbutrazox_E_CONF170_gas

Title:	picarbutrazox_E_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401558
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_CONF170_gas
O	-5.151229	2.273517	-1.252458
O	2.012053	0.625361	1.748716
O	-3.762761	1.869355	-2.994968
N	-3.047846	1.849806	-0.824665
N	-1.065880	1.595766	0.225593
N	1.020686	-3.322083	0.921763
N	1.657164	-0.669495	1.596752
N	3.012356	-3.924030	1.440235
N	1.084245	-4.644196	0.838582
N	2.272213	-4.985952	1.147391
C	-6.342095	2.539249	-2.038611
C	-6.746463	1.313539	-2.849360
C	-7.394792	2.830781	-0.976157
C	-6.144034	3.764427	-2.923232
C	-3.980900	1.989036	-1.816931
C	-1.689215	1.600026	-0.945525
C	0.240288	1.384771	0.266898
C	2.630642	-1.490646	1.520429
C	4.070640	-1.175605	1.617842
C	0.856983	1.432023	1.639975
C	-1.026883	1.365563	-2.151476
C	2.231307	-2.879316	1.302840
C	0.999791	1.159895	-0.871510
C	0.336560	1.147717	-2.088681
C	4.563326	-0.394373	2.660500
C	4.952813	-1.662166	0.656710
C	5.915093	-0.104615	2.735653
C	6.301433	-1.355128	0.724950
C	6.786018	-0.576991	1.765061
C	-0.211501	-2.633125	0.611558
H	-7.722414	1.489358	-3.303191
H	-6.836711	0.434379	-2.209783
H	-6.042245	1.093098	-3.647313
H	-7.116998	3.690687	-0.365655
H	-8.350385	3.053125	-1.450479
H	-7.540180	1.975139	-0.315838
H	-5.432104	3.587615	-3.725701
H	-5.804453	4.619267	-2.336574
H	-7.097223	4.037183	-3.377559
H	-3.348610	1.992194	0.127387
H	1.198127	2.444170	1.868357
H	0.106020	1.151967	2.383619
H	-1.552832	1.358592	-3.091125
H	2.067270	1.001260	-0.812824
H	0.886491	0.969255	-3.003508
H	3.896720	-0.024888	3.426980
H	4.588294	-2.287510	-0.146727
H	6.288864	0.492521	3.556626
H	6.975701	-1.734690	-0.030876
H	7.841119	-0.344595	1.823375
H	-0.037523	-1.849856	-0.121829
H	-0.896787	-3.372016	0.208308
H	-0.636689	-2.181750	1.503515

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	1.330124
O1	C11	1.451486
O2	C20	1.413052
O2	N7	1.351181
O3	C15	1.204026
N4	C16	1.386678
N4	H40	1.008532
N4	C15	1.369148
N5	C16	1.326681
N5	C17	1.323745
N6	N9	1.326251
N6	C22	1.344197
N6	C30	1.445398
N7	C18	1.275842
N8	N10	1.327120
N8	C22	1.311618
N9	N10	1.274138
C11	C14	1.524088
C11	C13	1.523801
C11	C12	1.524202
C12	H33	1.086852
C12	H31	1.090576
C12	H32	1.090929
C13	H35	1.089760
C13	H34	1.090560
C13	H36	1.090542
C14	H38	1.090979
C14	H39	1.090586
C14	H37	1.087227
C16	C21	1.395699
C17	C20	1.505950
C17	C23	1.386862
C18	C22	1.461238
C18	C19	1.477273
C19	C25	1.392910
C19	C26	1.392388
C20	H42	1.093336
C20	H41	1.092236
C21	H43	1.076852
C21	C24	1.382164
C23	H44	1.080796
C23	C24	1.386192
C24	H45	1.082211
C25	C27	1.384515
C25	H46	1.080914
C26	C28	1.384812
C26	H47	1.081407
C27	H48	1.081791
C27	C29	1.386975
C28	H49	1.081655
C28	C29	1.386416
C29	H50	1.081964
C30	H53	1.086329
C30	H51	1.087030
C30	H52	1.085443

Total SCF energy

	Value	Units
Total Energy	-1384.97243904	Eh
Nuclear Repulsion	2771.46722009	Eh
Electronic Energy	-4156.43965913	Eh
One Electron Energy	-7391.75606096	Eh
Two Electron Energy	3235.31640183	Eh
Potential Energy	-2764.27174702	Eh
Kinetic Energy	1379.29930798	Eh
Virial Ratio	2.00411305
Dispersion correction	-0.025513621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.50901	31.33961	-1.16939
y	20.26796	-17.89640	2.37156
z	-12.65649	12.47439	-0.18209
μ [Debye]			6.73694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97243904	Eh
Final Single Point Energy	-1384.99795266
Nuclear Repulsion	2771.46722009	Eh
Dispersion correction	-0.025513621	Eh

Report data

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