picarbutrazox_E_CONF344_water

Title:	picarbutrazox_E_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401178
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_CONF344_water
O	-4.466751	0.280289	-0.964337
O	1.995577	-1.811636	-0.558881
O	-3.589263	1.885360	-2.295781
N	-2.382552	0.077550	-1.588968
N	-0.282404	-0.693200	-1.892858
N	3.393307	1.791501	0.997607
N	2.448589	-0.635518	-0.089834
N	3.146524	1.000451	2.975160
N	3.743735	2.730962	1.860145
N	3.594784	2.246666	3.031101
C	-5.800326	0.856571	-0.822157
C	-5.733487	2.205945	-0.121505
C	-6.500632	0.936451	-2.170801
C	-6.509309	-0.153140	0.068864
C	-3.503010	0.849150	-1.672301
C	-1.146791	0.265305	-2.192964
C	0.945868	-0.644433	-2.397278
C	2.536447	-0.564971	1.180273
C	2.171926	-1.626444	2.143638
C	1.877831	-1.743614	-1.977379
C	-0.821093	1.333072	-3.033899
C	3.021463	0.709226	1.698857
C	1.367161	0.364882	-3.243374
C	0.455237	1.362738	-3.560520
C	3.122028	-2.113328	3.037334
C	0.878889	-2.144147	2.163006
C	2.782072	-3.108772	3.940948
C	0.541181	-3.133385	3.074335
C	1.491185	-3.618193	3.963129
C	3.432425	2.056146	-0.427814
H	-6.745167	2.519273	0.139009
H	-5.298841	2.988350	-0.740678
H	-5.162481	2.137155	0.805834
H	-6.464069	-0.024107	-2.687248
H	-7.550879	1.182979	-2.009904
H	-6.082741	1.699275	-2.824622
H	-6.012929	-0.251052	1.035421
H	-6.553468	-1.137785	-0.398752
H	-7.531987	0.175127	0.251260
H	-2.441822	-0.760397	-1.026096
H	1.488817	-2.719306	-2.269603
H	2.861191	-1.614874	-2.435330
H	-1.525417	2.111562	-3.272466
H	2.376426	0.378584	-3.631084
H	0.741146	2.176114	-4.214127
H	4.130091	-1.720527	3.024688
H	0.129588	-1.768535	1.478275
H	3.527135	-3.483594	4.629912
H	-0.466558	-3.526494	3.089582
H	1.225614	-4.390971	4.672441
H	2.433240	2.002307	-0.850182
H	3.828116	3.057710	-0.561396
H	4.077215	1.341698	-0.929365

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	1.324240
O1	C11	1.459705
O2	N7	1.344797
O2	C20	1.425001
O3	C15	1.212394
N4	C15	1.362988
N4	C16	1.388225
N4	H40	1.011184
N5	C16	1.325127
N5	C17	1.328710
N6	N9	1.322633
N6	C22	1.342140
N6	C30	1.450308
N7	C18	1.275095
N8	N10	1.325563
N8	C22	1.315067
N9	N10	1.275879
C11	C12	1.521904
C11	C13	1.521726
C11	C14	1.521871
C12	H32	1.088324
C12	H33	1.091209
C12	H31	1.090660
C13	H35	1.090726
C13	H36	1.088125
C13	H34	1.091204
C14	H38	1.090936
C14	H39	1.089448
C14	H37	1.090969
C16	C21	1.397633
C17	C20	1.501023
C17	C23	1.382781
C18	C22	1.458680
C18	C19	1.479078
C19	C26	1.392960
C19	C25	1.392280
C20	H41	1.090276
C20	H42	1.092378
C21	H43	1.076584
C21	C24	1.381024
C23	H44	1.081260
C23	C24	1.388490
C24	H45	1.081909
C25	H46	1.081963
C25	C27	1.386722
C26	H47	1.082309
C26	C28	1.386780
C27	C29	1.387945
C27	H48	1.081796
C28	H49	1.081806
C28	C29	1.388345
C29	H50	1.082052
C30	H52	1.085148
C30	H53	1.085239
C30	H51	1.086123

Solvation input


CPCM Dielectric	-0.04926643Eh
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	-1384.99677538	Eh
Nuclear Repulsion	2835.33720401	Eh
Electronic Energy	-4220.33397940	Eh
One Electron Energy	-7520.51166567	Eh
Two Electron Energy	3300.17768627	Eh
Potential Energy	-2764.23437609	Eh
Kinetic Energy	1379.23760071	Eh
Virial Ratio	2.00417562
Dispersion correction	-0.025750384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.56856	31.59305	-0.97552
y	0.26762	-1.85994	-1.59232
z	-8.21432	5.61605	-2.59827
μ [Debye]			8.13301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99677538	Eh
Final Single Point Energy	-1385.02252577
CPCM Dielectric	-0.04926643	Eh
Nuclear Repulsion	2835.33720401	Eh
Dispersion correction	-0.025750384	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License