picarbutrazox_E_CONF336_water

Title:	picarbutrazox_E_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401183
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_CONF336_water
O	-4.877365	0.828691	-0.637629
O	1.429764	-2.148288	0.017328
O	-3.797623	1.891453	-2.317685
N	-2.880839	0.125708	-1.194961
N	-0.978217	-1.084557	-1.362762
N	4.306868	0.875673	-0.212042
N	2.331757	-1.157084	-0.106297
N	4.292304	0.986287	1.928491
N	5.148713	1.828135	0.153694
N	5.132239	1.880926	1.427774
C	-6.077329	1.661945	-0.630090
C	-5.733883	3.099668	-0.269267
C	-6.816880	1.558878	-1.956281
C	-6.915160	1.037252	0.476374
C	-3.861426	1.035239	-1.461595
C	-1.679089	-0.075761	-1.861751
C	0.187914	-1.403425	-1.916506
C	2.782402	-0.714581	1.002064
C	2.377951	-1.169505	2.350440
C	0.946472	-2.526411	-1.271695
C	-1.235659	0.679778	-2.950789
C	3.772891	0.350324	0.901228
C	0.708186	-0.727412	-3.005819
C	-0.025976	0.332661	-3.519385
C	1.047012	-1.081128	2.752616
C	3.328723	-1.693057	3.222910
C	0.675905	-1.507458	4.018754
C	2.951195	-2.126668	4.484829
C	1.625640	-2.031899	4.886132
C	4.094473	0.587573	-1.616678
H	-6.658980	3.651215	-0.100420
H	-5.184748	3.617382	-1.052475
H	-5.152975	3.145167	0.652803
H	-6.986011	0.516894	-2.231637
H	-7.793563	2.032325	-1.853161
H	-6.299360	2.055059	-2.774299
H	-6.402768	1.077194	1.438649
H	-7.156859	-0.003512	0.255632
H	-7.852959	1.582704	0.576075
H	-3.052290	-0.532226	-0.446590
H	0.296008	-3.379655	-1.081996
H	1.774174	-2.855240	-1.903935
H	-1.803007	1.504656	-3.346033
H	1.660793	-1.012926	-3.430513
H	0.345558	0.896750	-4.364682
H	0.299887	-0.670823	2.084876
H	4.364124	-1.767977	2.915762
H	-0.358042	-1.430074	4.327627
H	3.695778	-2.533462	5.156219
H	1.333063	-2.364463	5.873409
H	4.311596	-0.454977	-1.827241
H	3.069215	0.809858	-1.898245
H	4.769748	1.219105	-2.184377

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	1.324279
O1	C11	1.460918
O2	C20	1.427630
O2	N7	1.345868
O3	C15	1.212462
N4	H40	1.011104
N4	C16	1.389029
N4	C15	1.363778
N5	C17	1.329726
N5	C16	1.325851
N6	N9	1.322743
N6	C22	1.341825
N6	C30	1.449523
N7	C18	1.275678
N8	N10	1.325363
N8	C22	1.315108
N9	N10	1.275280
C11	C14	1.521994
C11	C12	1.521577
C11	C13	1.521953
C12	H33	1.090751
C12	H31	1.090192
C12	H32	1.087654
C13	H35	1.090273
C13	H36	1.087739
C13	H34	1.090943
C14	H37	1.090924
C14	H39	1.089461
C14	H38	1.091025
C16	C21	1.397667
C17	C20	1.500763
C17	C23	1.383575
C18	C22	1.457827
C18	C19	1.479410
C19	C25	1.393181
C19	C26	1.392580
C20	H42	1.092221
C20	H41	1.089548
C21	C24	1.380987
C21	H43	1.076348
C23	H44	1.081362
C23	C24	1.387984
C24	H45	1.082017
C25	H46	1.082785
C25	C27	1.386572
C26	H47	1.082593
C26	C28	1.386718
C27	C29	1.389021
C27	H48	1.081867
C28	H49	1.081966
C28	C29	1.388208
C29	H50	1.082089
C30	H53	1.084948
C30	H51	1.085537
C30	H52	1.086207

Solvation input


CPCM Dielectric	-0.04984887Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99725938	Eh
Nuclear Repulsion	2803.63353426	Eh
Electronic Energy	-4188.63079364	Eh
One Electron Energy	-7457.05973172	Eh
Two Electron Energy	3268.42893809	Eh
Potential Energy	-2764.22355117	Eh
Kinetic Energy	1379.22629179	Eh
Virial Ratio	2.00418421
Dispersion correction	-0.025348768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.06796	33.97928	-2.08868
y	4.49393	-6.47345	-1.97952
z	-4.94714	3.25287	-1.69427
μ [Debye]			8.48810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99725938	Eh
Final Single Point Energy	-1385.02260815
CPCM Dielectric	-0.04984887	Eh
Nuclear Repulsion	2803.63353426	Eh
Dispersion correction	-0.025348768	Eh

Report data

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