picarbutrazox_E_CONF174_gas

Title:	picarbutrazox_E_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401555
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_CONF174_gas
O	-4.606478	1.223071	-2.989822
O	2.729946	-0.177790	-0.507532
O	-4.222883	2.607654	-1.240380
N	-2.581618	1.314934	-2.164092
N	-0.402477	0.913851	-1.732358
N	0.477371	-2.325584	2.226525
N	2.000208	-0.943713	0.329831
N	2.272212	-3.079955	3.122863
N	0.132212	-3.185848	3.176305
N	1.207369	-3.627237	3.696339
C	-6.026218	1.500052	-3.122541
C	-6.433972	0.626390	-4.302472
C	-6.782270	1.072289	-1.869967
C	-6.269594	2.967691	-3.453661
C	-3.858217	1.798761	-2.054134
C	-1.473590	1.618746	-1.388118
C	0.735371	1.096602	-1.082626
C	2.643618	-1.450922	1.306848
C	4.082848	-1.282683	1.604486
C	1.895878	0.263837	-1.561395
C	-1.458645	2.550455	-0.349640
C	1.820119	-2.267635	2.198527
C	0.862673	2.002240	-0.039026
C	-0.261622	2.728351	0.319398
C	4.895172	-2.397111	1.795958
C	4.639476	-0.009214	1.697764
C	6.245555	-2.237578	2.060331
C	5.986553	0.146065	1.977759
C	6.793899	-0.967951	2.153234
C	-0.544107	-1.637825	1.468204
H	-7.498813	0.743626	-4.501822
H	-6.245854	-0.428515	-4.100144
H	-5.891795	0.903246	-5.207356
H	-7.854473	1.144754	-2.055510
H	-6.563786	0.034144	-1.615738
H	-6.550939	1.697482	-1.011077
H	-5.673326	3.279934	-4.312056
H	-6.046845	3.625497	-2.617442
H	-7.318828	3.105579	-3.717306
H	-2.397269	0.624851	-2.876116
H	1.513169	-0.579721	-2.141490
H	2.551161	0.851140	-2.208054
H	-2.339452	3.107650	-0.078744
H	1.804192	2.137341	0.474616
H	-0.209728	3.444666	1.129041
H	4.472575	-3.389985	1.747127
H	4.019661	0.867415	1.567855
H	6.867914	-3.110519	2.203179
H	6.406540	1.139769	2.057888
H	7.847419	-0.845717	2.367186
H	-0.532185	-1.951091	0.428190
H	-1.498235	-1.889028	1.920562
H	-0.389618	-0.562504	1.504536

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	1.329220
O1	C11	1.452582
O2	C20	1.414684
O2	N7	1.349197
O3	C15	1.203945
N4	C15	1.369629
N4	C16	1.386421
N4	H40	1.008552
N5	C16	1.327653
N5	C17	1.322969
N6	C22	1.344289
N6	N9	1.327129
N6	C30	1.446195
N7	C18	1.275068
N8	C22	1.310973
N8	N10	1.327510
N9	N10	1.273272
C11	C14	1.524085
C11	C13	1.524315
C11	C12	1.523741
C12	H32	1.090481
C12	H31	1.089666
C12	H33	1.090605
C13	H35	1.090923
C13	H34	1.090549
C13	H36	1.087232
C14	H39	1.090602
C14	H38	1.087009
C14	H37	1.090813
C16	C21	1.395257
C17	C20	1.506484
C17	C23	1.387619
C18	C19	1.479282
C18	C22	1.462963
C19	C25	1.392294
C19	C26	1.392932
C20	H42	1.092011
C20	H41	1.092962
C21	C24	1.382795
C21	H43	1.076881
C23	C24	1.385548
C23	H44	1.080990
C24	H45	1.082276
C25	H46	1.080172
C25	C27	1.385236
C26	C28	1.384603
C26	H47	1.081446
C27	C29	1.386097
C27	H48	1.081555
C28	H49	1.081784
C28	C29	1.386950
C29	H50	1.081952
C30	H51	1.086235
C30	H52	1.085399
C30	H53	1.086969

Total SCF energy

	Value	Units
Total Energy	-1384.97119380	Eh
Nuclear Repulsion	2780.84205939	Eh
Electronic Energy	-4165.81325318	Eh
One Electron Energy	-7410.46949011	Eh
Two Electron Energy	3244.65623693	Eh
Potential Energy	-2764.26764862	Eh
Kinetic Energy	1379.29645482	Eh
Virial Ratio	2.00411423
Dispersion correction	-0.025805998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.87079	29.32859	-0.54220
y	13.45845	-11.96944	1.48901
z	-19.36761	17.37130	-1.99631
μ [Debye]			6.47854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9711938	Eh
Final Single Point Energy	-1384.99699979
Nuclear Repulsion	2780.84205939	Eh
Dispersion correction	-0.025805998	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License