picarbutrazox_Z_CONF202_gas

Title:	picarbutrazox_Z_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401065
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_Z_CONF202_gas
O	-5.702260	0.775589	0.212347
O	1.683480	-1.376718	-1.529026
O	-4.798316	-0.064422	2.112347
N	-3.726750	-0.154300	0.095796
N	-1.719574	-0.865649	-0.648967
N	4.594068	-1.706129	-1.709726
N	1.951001	-0.114744	-1.108419
N	4.623662	-1.633265	0.429433
N	5.424682	-2.648772	-1.287323
N	5.431892	-2.594359	-0.015240
C	-6.941162	1.246839	0.800042
C	-7.668252	1.865884	-0.387339
C	-7.754301	0.085711	1.360235
C	-6.674120	2.312495	1.857121
C	-4.760375	0.168257	0.931320
C	-2.512541	-0.749722	0.407571
C	-0.519735	-1.404969	-0.503678
C	3.137342	0.034932	-0.667779
C	3.542218	1.367715	-0.187608
C	0.294537	-1.507916	-1.765904
C	-2.135835	-1.174189	1.682033
C	4.096470	-1.083256	-0.634666
C	-0.043538	-1.863011	0.715073
C	-0.879082	-1.734869	1.813265
C	2.652373	2.442484	-0.272664
C	4.807714	1.582749	0.353383
C	3.026851	3.696772	0.167780
C	5.177838	2.844657	0.794669
C	4.292807	3.904724	0.702310
C	4.328571	-1.515394	-3.113481
H	-7.093367	2.684881	-0.821057
H	-8.630287	2.265624	-0.067576
H	-7.855048	1.127795	-1.168094
H	-7.900362	-0.689084	0.606236
H	-7.289245	-0.363160	2.234657
H	-8.740576	0.446333	1.654848
H	-7.621204	2.755251	2.167903
H	-6.053784	3.114819	1.455075
H	-6.188657	1.907751	2.741600
H	-3.811929	0.097838	-0.876869
H	0.180911	-2.496730	-2.215901
H	-0.054227	-0.761712	-2.483995
H	-2.791690	-1.064442	2.529167
H	0.943250	-2.293964	0.810569
H	-0.548001	-2.072305	2.786586
H	1.664890	2.286675	-0.684071
H	5.507712	0.765705	0.456690
H	2.327205	4.518933	0.095847
H	6.162919	2.992720	1.216156
H	4.583146	4.888579	1.046269
H	3.575278	-2.219573	-3.458535
H	3.972457	-0.502473	-3.281556
H	5.250330	-1.666886	-3.667320

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	1.331511
O1	C11	1.449945
O2	N7	1.356855
O2	C20	1.415092
O3	C15	1.204327
N4	H40	1.008418
N4	C16	1.387816
N4	C15	1.367671
N5	C17	1.323476
N5	C16	1.326088
N6	C22	1.338405
N6	N9	1.325488
N6	C30	1.441318
N7	C18	1.274351
N8	N10	1.332168
N8	C22	1.308720
N9	N10	1.273267
C11	C12	1.523729
C11	C14	1.524582
C11	C13	1.524214
C12	H31	1.090578
C12	H32	1.089748
C12	H33	1.090526
C13	H35	1.087371
C13	H34	1.090943
C13	H36	1.090680
C14	H38	1.090954
C14	H39	1.087104
C14	H37	1.090682
C16	C21	1.395110
C17	C23	1.386333
C17	C20	1.505607
C18	C19	1.473363
C18	C22	1.473556
C19	C26	1.392979
C19	C25	1.397922
C20	H41	1.092319
C20	H42	1.092754
C21	C24	1.382394
C21	H43	1.076952
C23	H44	1.081014
C23	C24	1.385850
C24	H45	1.082050
C25	C27	1.381109
C25	H46	1.081043
C26	C28	1.387133
C26	H47	1.080847
C27	H48	1.081955
C27	C29	1.389824
C28	H49	1.081646
C28	C29	1.384035
C29	H50	1.081931
C30	H52	1.086773
C30	H53	1.085968
C30	H51	1.087373

Total SCF energy

	Value	Units
Total Energy	-1384.97183225	Eh
Nuclear Repulsion	2756.71400401	Eh
Electronic Energy	-4141.68583626	Eh
One Electron Energy	-7362.48778585	Eh
Two Electron Energy	3220.80194959	Eh
Potential Energy	-2764.26155258	Eh
Kinetic Energy	1379.28972033	Eh
Virial Ratio	2.00411959
Dispersion correction	-0.024801437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.73878	36.37258	-1.36619
y	14.92814	-13.53500	1.39314
z	0.83828	-2.40975	-1.57147
μ [Debye]			6.36813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97183225	Eh
Final Single Point Energy	-1384.99663368
Nuclear Repulsion	2756.71400401	Eh
Dispersion correction	-0.024801437	Eh

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