picarbutrazox_E_CONF277_gas

Title:	picarbutrazox_E_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401512
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_CONF277_gas
O	-4.909449	1.995283	-1.363117
O	2.130586	0.709468	1.691521
O	-3.426114	2.236310	-3.056481
N	-2.774470	1.971006	-0.882252
N	-0.804984	1.848621	0.216451
N	0.498182	-3.064124	1.049832
N	1.573705	-0.501839	1.486129
N	2.461467	-3.915015	1.190745
N	0.384885	-4.380759	0.929221
N	1.557042	-4.871078	1.017693
C	-6.111738	2.076623	-2.173270
C	-6.219084	3.437946	-2.850271
C	-6.169513	0.935361	-3.181539
C	-7.226096	1.914978	-1.146841
C	-3.692784	2.084171	-1.892107
C	-1.390288	1.996310	-0.966309
C	0.516548	1.852991	0.292103
C	2.404817	-1.463611	1.392239
C	3.879874	-1.359125	1.432417
C	1.111588	1.692390	1.666048
C	-0.668112	2.148343	-2.150386
C	1.802074	-2.781460	1.213799
C	1.328830	2.000709	-0.822868
C	0.710995	2.148678	-2.053317
C	4.547147	-0.564199	0.505297
C	4.611155	-2.062474	2.383282
C	5.928722	-0.474900	0.529446
C	5.992246	-1.957483	2.415956
C	6.653374	-1.166344	1.489125
C	-0.676692	-2.225284	0.980211
H	-6.133761	4.244905	-2.121115
H	-7.197436	3.526913	-3.323938
H	-5.463449	3.581280	-3.618690
H	-7.147701	0.932695	-3.663718
H	-5.415345	1.027194	-3.959074
H	-6.046135	-0.029334	-2.687048
H	-7.199770	2.711347	-0.402314
H	-7.152550	0.958569	-0.628144
H	-8.195884	1.952236	-1.642326
H	-3.119582	1.854389	0.058225
H	1.605054	2.612475	1.985262
H	0.319245	1.457592	2.380932
H	-1.161749	2.261608	-3.100661
H	2.406147	2.005952	-0.728836
H	1.304571	2.266560	-2.950396
H	3.987503	-0.030464	-0.251458
H	4.103205	-2.699324	3.094036
H	6.440716	0.134411	-0.203412
H	6.552964	-2.505082	3.161394
H	7.732775	-1.094377	1.509404
H	-0.827950	-1.696604	1.917240
H	-0.579927	-1.491038	0.184999
H	-1.521184	-2.877928	0.782202

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	1.329664
O1	C11	1.452055
O2	C20	1.416030
O2	N7	1.348913
O3	C15	1.204170
N4	C15	1.369640
N4	C16	1.386963
N4	H40	1.008563
N5	C16	1.327898
N5	C17	1.323703
N6	C22	1.344217
N6	N9	1.326993
N6	C30	1.445278
N7	C18	1.274585
N8	C22	1.311594
N8	N10	1.327399
N9	N10	1.273653
C11	C12	1.524157
C11	C13	1.523950
C11	C14	1.523640
C12	H33	1.087197
C12	H32	1.090618
C12	H31	1.090931
C13	H35	1.087089
C13	H36	1.091045
C13	H34	1.090576
C14	H38	1.090492
C14	H39	1.089671
C14	H37	1.090512
C16	C21	1.395239
C17	C20	1.505852
C17	C23	1.387365
C18	C19	1.479299
C18	C22	1.460091
C19	C25	1.391658
C19	C26	1.390545
C20	H42	1.092702
C20	H41	1.091770
C21	H43	1.076814
C21	C24	1.382519
C23	H44	1.081426
C23	C24	1.384781
C24	H45	1.082118
C25	C27	1.384669
C25	H46	1.082013
C26	C28	1.385461
C26	H47	1.081093
C27	H48	1.081887
C27	C29	1.387155
C28	H49	1.081641
C28	C29	1.386365
C29	H50	1.081988
C30	H52	1.086666
C30	H51	1.086464
C30	H53	1.085504

Total SCF energy

	Value	Units
Total Energy	-1384.97109983	Eh
Nuclear Repulsion	2786.58040667	Eh
Electronic Energy	-4171.55150650	Eh
One Electron Energy	-7422.01659093	Eh
Two Electron Energy	3250.46508443	Eh
Potential Energy	-2764.27106529	Eh
Kinetic Energy	1379.29996546	Eh
Virial Ratio	2.00411160
Dispersion correction	-0.025469056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.57303	29.56668	-1.00635
y	17.06108	-14.77955	2.28153
z	-12.11984	12.15756	0.03772
μ [Debye]			6.33899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97109983	Eh
Final Single Point Energy	-1384.99656889
Nuclear Repulsion	2786.58040667	Eh
Dispersion correction	-0.025469056	Eh

Report data

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