picarbutrazox_E_CONF311_gas

Title:	picarbutrazox_E_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401497
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_CONF311_gas
O	-4.590246	2.834338	-2.978256
O	2.309124	0.039206	-0.054713
O	-4.945167	2.264882	-0.815518
N	-2.970198	1.845491	-1.886687
N	-0.924431	1.114934	-1.268624
N	1.997442	-4.055108	0.688810
N	2.214768	-1.297538	0.106723
N	3.705242	-3.911638	1.976964
N	2.266067	-5.269597	1.151165
N	3.280229	-5.167036	1.915101
C	-5.862435	3.499166	-3.193966
C	-5.995945	4.717520	-2.287441
C	-5.775316	3.943490	-4.648798
C	-7.024391	2.529146	-3.015747
C	-4.253074	2.317751	-1.799335
C	-2.172978	1.322134	-0.878870
C	-0.036306	0.647081	-0.402360
C	3.006413	-1.771244	0.989983
C	3.987635	-1.005449	1.789481
C	1.348585	0.499605	-0.977456
C	-2.612860	1.038354	0.416200
C	2.904759	-3.211026	1.209108
C	-0.356900	0.354509	0.912611
C	-1.674572	0.551944	1.303836
C	4.935113	-0.198267	1.165697
C	3.969165	-1.086520	3.178406
C	5.846831	0.518243	1.922356
C	4.870198	-0.353544	3.933180
C	5.812236	0.448081	3.307222
C	0.883841	-3.850777	-0.208317
H	-5.139781	5.383961	-2.399497
H	-6.092526	4.446848	-1.238988
H	-6.887249	5.279379	-2.568971
H	-6.684621	4.474164	-4.930039
H	-4.932332	4.616468	-4.809317
H	-5.664885	3.090864	-5.319549
H	-7.946385	3.009337	-3.345966
H	-7.157659	2.225795	-1.980505
H	-6.883577	1.635988	-3.626113
H	-2.479251	1.977231	-2.757896
H	1.314223	-0.147856	-1.858875
H	1.704941	1.478540	-1.303171
H	-3.635052	1.200479	0.713616
H	0.381384	-0.001950	1.615031
H	-1.974362	0.328883	2.319486
H	4.972525	-0.137923	0.086793
H	3.252953	-1.727002	3.674682
H	6.586333	1.134071	1.428213
H	4.842686	-0.419308	5.012445
H	6.522296	1.012664	3.896982
H	1.231292	-3.522582	-1.184108
H	0.369846	-4.802367	-0.300502
H	0.205444	-3.099434	0.187176

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	1.330564
O1	C11	1.451548
O2	C20	1.409275
O2	N7	1.349759
O3	C15	1.204028
N4	C15	1.369829
N4	H40	1.008657
N4	C16	1.387500
N5	C16	1.324277
N5	C17	1.325921
N6	N9	1.326995
N6	C30	1.444540
N6	C22	1.344027
N7	C18	1.277203
N8	C22	1.311958
N8	N10	1.326834
N9	N10	1.273829
C11	C14	1.524087
C11	C13	1.523663
C11	C12	1.524467
C12	H31	1.090741
C12	H33	1.090581
C12	H32	1.087127
C13	H35	1.090545
C13	H36	1.090446
C13	H34	1.089746
C14	H37	1.090734
C14	H38	1.086972
C14	H39	1.090920
C16	C21	1.396866
C17	C23	1.384748
C17	C20	1.506787
C18	C22	1.459905
C18	C19	1.479336
C19	C26	1.391412
C19	C25	1.392251
C20	H42	1.091510
C20	H41	1.094206
C21	C24	1.380173
C21	H43	1.076855
C23	C24	1.388631
C23	H44	1.079593
C24	H45	1.082208
C25	H46	1.081238
C25	C27	1.384612
C26	H47	1.081419
C26	C28	1.385207
C27	H48	1.081797
C27	C29	1.387074
C28	H49	1.081617
C28	C29	1.386312
C29	H50	1.082015
C30	H53	1.086809
C30	H51	1.086555
C30	H52	1.085455

Total SCF energy

	Value	Units
Total Energy	-1384.97202740	Eh
Nuclear Repulsion	2726.48253752	Eh
Electronic Energy	-4111.45456492	Eh
One Electron Energy	-7301.79719645	Eh
Two Electron Energy	3190.34263153	Eh
Potential Energy	-2764.25489639	Eh
Kinetic Energy	1379.28286899	Eh
Virial Ratio	2.00412472
Dispersion correction	-0.024586750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.34033	31.12775	-1.21258
y	25.38402	-23.32619	2.05783
z	-17.03596	15.68225	-1.35372
μ [Debye]			6.97842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9720274	Eh
Final Single Point Energy	-1384.99661415
Nuclear Repulsion	2726.48253752	Eh
Dispersion correction	-0.024586750	Eh

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