picarbutrazox_E_CONF215_gas

Title:	picarbutrazox_E_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401545
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_CONF215_gas
O	-5.150068	2.315794	-1.335406
O	2.151605	0.762888	1.368305
O	-3.930090	1.567518	-3.090350
N	-3.023636	1.911709	-1.020492
N	-0.982685	1.681825	-0.084390
N	1.062398	-3.230661	1.053910
N	1.760688	-0.528232	1.335751
N	2.993608	-3.811427	1.781519
N	1.088234	-4.554445	1.139425
N	2.239229	-4.883574	1.574560
C	-6.417474	2.420335	-2.034851
C	-6.328619	3.428359	-3.174584
C	-6.883297	1.053582	-2.522301
C	-7.360334	2.937135	-0.955387
C	-4.040032	1.900207	-1.938421
C	-1.690648	1.575871	-1.201219
C	0.312727	1.410393	-0.103226
C	2.692919	-1.378218	1.523063
C	4.121526	-1.085313	1.771577
C	1.019381	1.593686	1.214461
C	-1.129852	1.163635	-2.411192
C	2.259283	-2.773190	1.460658
C	0.975609	1.014630	-1.255325
C	0.224900	0.889177	-2.413983
C	4.758615	-1.610179	2.892349
C	4.842794	-0.286685	0.888124
C	6.093238	-1.326234	3.131273
C	6.181069	-0.018460	1.121592
C	6.807680	-0.532780	2.246901
C	-0.120643	-2.559270	0.563667
H	-5.940493	4.384866	-2.821343
H	-7.328055	3.607454	-3.573077
H	-5.702328	3.078293	-3.991242
H	-7.905043	1.134546	-2.895445
H	-6.264211	0.666200	-3.327762
H	-6.889470	0.328938	-1.706573
H	-7.033795	3.904568	-0.572406
H	-7.425035	2.242071	-0.117491
H	-8.362407	3.060673	-1.365164
H	-3.242860	2.202215	-0.079780
H	1.407305	2.611297	1.297570
H	0.304281	1.440267	2.027321
H	-1.723574	1.067788	-3.304565
H	2.036548	0.809596	-1.253020
H	0.698963	0.575201	-3.334851
H	4.215559	-2.246965	3.575990
H	4.365915	0.115418	0.004744
H	6.577602	-1.735802	4.007354
H	6.735042	0.594224	0.422966
H	7.852501	-0.320049	2.430712
H	0.125720	-1.910235	-0.272771
H	-0.814291	-3.330398	0.242768
H	-0.573987	-1.954912	1.344755

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	1.329857
O1	C11	1.451368
O2	C20	1.412737
O2	N7	1.349395
O3	C15	1.204039
N4	C15	1.369594
N4	H40	1.008658
N4	C16	1.386473
N5	C16	1.326554
N5	C17	1.323678
N6	N9	1.326795
N6	C22	1.344343
N6	C30	1.445922
N7	C18	1.275389
N8	N10	1.327185
N8	C22	1.311534
N9	N10	1.273757
C11	C12	1.524139
C11	C14	1.523585
C11	C13	1.524012
C12	H31	1.091021
C12	H33	1.087068
C12	H32	1.090754
C13	H36	1.091127
C13	H34	1.090760
C13	H35	1.087244
C14	H37	1.090518
C14	H38	1.090582
C14	H39	1.089646
C16	C21	1.395874
C17	C23	1.386857
C17	C20	1.506405
C18	C19	1.479348
C18	C22	1.462150
C19	C25	1.391940
C19	C26	1.392309
C20	H41	1.092211
C20	H42	1.093456
C21	C24	1.382276
C21	H43	1.076944
C23	C24	1.386287
C23	H44	1.080572
C24	H45	1.082273
C25	C27	1.385254
C25	H46	1.080635
C26	C28	1.384714
C26	H47	1.081416
C27	C29	1.386402
C27	H48	1.081606
C28	H49	1.081825
C28	C29	1.386898
C29	H50	1.081985
C30	H53	1.086677
C30	H51	1.087000
C30	H52	1.085708

Total SCF energy

	Value	Units
Total Energy	-1384.97137655	Eh
Nuclear Repulsion	2764.26159215	Eh
Electronic Energy	-4149.23296870	Eh
One Electron Energy	-7377.29991125	Eh
Two Electron Energy	3228.06694255	Eh
Potential Energy	-2764.26238931	Eh
Kinetic Energy	1379.29101276	Eh
Virial Ratio	2.00411832
Dispersion correction	-0.025524825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.90117	31.72976	-1.17141
y	19.02081	-16.68129	2.33951
z	-12.68262	12.32895	-0.35367
μ [Debye]			6.71083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97137655	Eh
Final Single Point Energy	-1384.99690137
Nuclear Repulsion	2764.26159215	Eh
Dispersion correction	-0.025524825	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License