picarbutrazox_E_CONF359_gas

Title:	picarbutrazox_E_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401472
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_CONF359_gas
O	-3.374477	2.393896	-0.486891
O	2.943919	0.159668	-0.384158
O	-3.537454	1.266114	-2.443781
N	-1.557549	1.518859	-1.329785
N	0.589293	0.921201	-1.684370
N	0.945680	-3.391772	0.389324
N	2.399664	-1.053235	-0.160799
N	1.563552	-3.278637	2.438169
N	0.547969	-4.501196	0.999429
N	0.925250	-4.421177	2.212713
C	-4.780717	2.733357	-0.357444
C	-4.821029	3.522444	0.945480
C	-5.236026	3.615523	-1.514051
C	-5.631784	1.475370	-0.232494
C	-2.905486	1.689612	-1.510619
C	-0.648119	0.879436	-2.155677
C	1.566113	0.343190	-2.368517
C	2.182273	-1.319021	1.066979
C	2.440825	-0.425979	2.217689
C	2.945332	0.422030	-1.768647
C	-0.976304	0.251629	-3.362191
C	1.583670	-2.633590	1.297168
C	1.350612	-0.305752	-3.571759
C	0.053985	-0.338222	-4.065767
C	3.184989	-0.866190	3.308053
C	1.931147	0.871392	2.214159
C	3.429060	-0.013964	4.373509
C	2.162737	1.711889	3.289622
C	2.917619	1.274088	4.368408
C	0.636523	-3.179934	-1.006594
H	-4.473782	2.920607	1.785932
H	-5.842599	3.836392	1.158255
H	-4.201929	4.418375	0.886909
H	-4.579148	4.478898	-1.629094
H	-5.273211	3.077875	-2.458208
H	-6.237883	3.992389	-1.304398
H	-5.672872	0.906935	-1.158577
H	-6.651651	1.757008	0.032241
H	-5.256504	0.826057	0.560026
H	-1.140482	1.918507	-0.502949
H	3.624296	-0.257122	-2.294928
H	3.343248	1.434332	-1.860082
H	-1.989367	0.227948	-3.726816
H	2.166412	-0.780377	-4.099692
H	-0.160298	-0.836630	-5.002077
H	3.567799	-1.876209	3.330513
H	1.349393	1.221653	1.371557
H	4.014897	-0.363515	5.212959
H	1.756375	2.714644	3.283334
H	3.103901	1.935649	5.204282
H	-0.051966	-3.964561	-1.303625
H	0.172438	-2.208173	-1.152569
H	1.535988	-3.226340	-1.613595

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	1.328152
O1	C11	1.452412
O2	C20	1.409129
O2	N7	1.348049
O3	C15	1.203962
N4	C15	1.370690
N4	C16	1.384927
N4	H40	1.008623
N5	C17	1.325266
N5	C16	1.324788
N6	C22	1.343894
N6	C30	1.445351
N6	N9	1.327111
N7	C18	1.274888
N8	C22	1.310868
N8	N10	1.328028
N9	N10	1.273107
C11	C12	1.523776
C11	C13	1.524225
C11	C14	1.523962
C12	H33	1.090600
C12	H31	1.090481
C12	H32	1.089698
C13	H34	1.090935
C13	H36	1.090734
C13	H35	1.087143
C14	H37	1.087399
C14	H39	1.091114
C14	H38	1.090657
C16	C21	1.399115
C17	C23	1.383964
C17	C20	1.506089
C18	C22	1.462670
C18	C19	1.479360
C19	C25	1.391567
C19	C26	1.393899
C20	H42	1.091537
C20	H41	1.095085
C21	H43	1.076944
C21	C24	1.380014
C23	H44	1.081440
C23	C24	1.387926
C24	H45	1.082129
C25	H46	1.080364
C25	C27	1.386022
C26	C28	1.384446
C26	H47	1.082173
C27	C29	1.385885
C27	H48	1.081696
C28	C29	1.387550
C28	H49	1.081983
C29	H50	1.082150
C30	H53	1.086113
C30	H51	1.085304
C30	H52	1.086740

Total SCF energy

	Value	Units
Total Energy	-1384.96995327	Eh
Nuclear Repulsion	2877.39931242	Eh
Electronic Energy	-4262.36926569	Eh
One Electron Energy	-7603.74634771	Eh
Two Electron Energy	3341.37708202	Eh
Potential Energy	-2764.27594501	Eh
Kinetic Energy	1379.30599174	Eh
Virial Ratio	2.00410639
Dispersion correction	-0.026608277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36219	25.14972	-0.21247
y	20.70717	-18.71850	1.98868
z	-4.76463	3.28478	-1.47985
μ [Debye]			6.32388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96995327	Eh
Final Single Point Energy	-1384.99656155
Nuclear Repulsion	2877.39931242	Eh
Dispersion correction	-0.026608277	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License