picarbutrazox_Z_CONF112_gas

Title:	picarbutrazox_Z_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401088
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_CONF112_gas
O	-5.647158	-0.954690	0.231386
O	1.757862	-1.260072	-1.053810
O	-4.722964	0.035541	2.045029
N	-3.471896	-1.043681	0.467345
N	-1.282555	-1.531231	0.198464
N	1.859244	1.428732	-2.154529
N	2.795706	-0.880964	-0.275546
N	3.757602	0.983692	-3.040863
N	1.870294	1.955139	-3.370091
N	3.002680	1.681916	-3.885469
C	-7.028783	-0.636137	0.548196
C	-7.448038	-1.271981	1.868695
C	-7.249621	0.871783	0.549943
C	-7.799517	-1.275071	-0.600585
C	-4.640925	-0.589118	1.018656
C	-2.186484	-0.953254	0.979403
C	-0.011768	-1.555732	0.576651
C	3.447952	0.114668	-0.735116
C	4.648233	0.553272	-0.000678
C	0.948624	-2.212509	-0.379127
C	-1.852346	-0.333430	2.185398
C	3.036351	0.819173	-1.960646
C	0.422235	-0.990688	1.767775
C	-0.524376	-0.366120	2.565685
C	5.106027	-0.186001	1.094103
C	5.338096	1.707716	-0.364887
C	6.214130	0.227590	1.807502
C	6.452138	2.117506	0.353601
C	6.892846	1.383765	1.441533
C	0.699200	1.549998	-1.305026
H	-7.229505	-2.340918	1.874813
H	-8.525570	-1.158524	1.993748
H	-6.962818	-0.812517	2.726010
H	-6.743699	1.364396	1.376661
H	-6.907556	1.317382	-0.385281
H	-8.316560	1.079120	0.640639
H	-8.867393	-1.097869	-0.475072
H	-7.641674	-2.353659	-0.633673
H	-7.502027	-0.855960	-1.562296
H	-3.525849	-1.551729	-0.402484
H	1.586901	-2.936285	0.134127
H	0.385884	-2.723673	-1.158578
H	-2.598531	0.142916	2.798515
H	1.462613	-1.036150	2.056594
H	-0.229697	0.095116	3.499229
H	4.592456	-1.093794	1.377996
H	5.026173	2.287819	-1.221734
H	6.556930	-0.358619	2.649777
H	6.977788	3.013762	0.052615
H	7.763140	1.704407	1.998567
H	-0.044924	0.799546	-1.561800
H	0.988553	1.418992	-0.265929
H	0.276370	2.541729	-1.435782

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	1.328887
O1	C11	1.452836
O2	N7	1.351495
O2	C20	1.420281
O3	C15	1.204313
N4	C16	1.386602
N4	H40	1.008775
N4	C15	1.370110
N5	C16	1.327031
N5	C17	1.326094
N6	C22	1.339677
N6	C30	1.442936
N6	N9	1.324695
N7	C18	1.275897
N8	C22	1.309251
N8	N10	1.330708
N9	N10	1.273799
C11	C13	1.524006
C11	C12	1.524398
C11	C14	1.523800
C12	H33	1.086984
C12	H32	1.090681
C12	H31	1.091064
C13	H34	1.087238
C13	H35	1.090968
C13	H36	1.090676
C14	H39	1.090432
C14	H37	1.089731
C14	H38	1.090578
C16	C21	1.396515
C17	C23	1.387952
C17	C20	1.505729
C18	C22	1.472300
C18	C19	1.473922
C19	C25	1.398086
C19	C26	1.393305
C20	H41	1.093014
C20	H42	1.088811
C21	C24	1.381735
C21	H43	1.076852
C23	H44	1.080680
C23	C24	1.386657
C24	H45	1.082164
C25	C27	1.381263
C25	H46	1.080943
C26	C28	1.387531
C26	H47	1.080742
C27	H48	1.081933
C27	C29	1.389723
C28	C29	1.384267
C28	H49	1.081746
C29	H50	1.081901
C30	H53	1.086008
C30	H52	1.086559
C30	H51	1.087581

Total SCF energy

	Value	Units
Total Energy	-1384.97111608	Eh
Nuclear Repulsion	2779.55755154	Eh
Electronic Energy	-4164.52866762	Eh
One Electron Energy	-7407.61000418	Eh
Two Electron Energy	3243.08133656	Eh
Potential Energy	-2764.25169058	Eh
Kinetic Energy	1379.28057450	Eh
Virial Ratio	2.00412573
Dispersion correction	-0.026178280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.88214	35.32791	-1.55423
y	-1.70469	1.22379	-0.48091
z	13.05891	-11.03973	2.01919
μ [Debye]			6.59106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97111608	Eh
Final Single Point Energy	-1384.99729436
Nuclear Repulsion	2779.55755154	Eh
Dispersion correction	-0.026178280	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License