picarbutrazox_Z_CONF365_water

Title:	picarbutrazox_Z_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400779
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_CONF365_water
O	-4.787478	0.892038	1.473538
O	2.064346	-1.978724	0.427286
O	-4.773529	0.068114	-0.634765
N	-3.213802	-0.522550	0.927044
N	-1.236136	-1.614846	0.872437
N	4.888422	-1.384225	-0.334475
N	1.907770	-0.635007	0.434873
N	4.068336	-0.777196	-2.217535
N	5.668040	-1.867337	-1.285454
N	5.168443	-1.500890	-2.400954
C	-5.962252	1.749430	1.339078
C	-5.731668	2.826943	0.289413
C	-7.205863	0.921765	1.050762
C	-6.070539	2.386240	2.717048
C	-4.314604	0.149086	0.484533
C	-2.352401	-1.340296	0.206832
C	-0.311970	-2.379022	0.305317
C	2.800131	-0.011416	-0.228881
C	2.710062	1.452722	-0.327932
C	0.957773	-2.603366	1.076707
C	-2.606494	-1.840324	-1.069582
C	3.894181	-0.712837	-0.919315
C	-0.464488	-2.919983	-0.962436
C	-1.636350	-2.640836	-1.646160
C	1.502700	2.107013	-0.069249
C	3.832787	2.208142	-0.663636
C	1.427615	3.486521	-0.140930
C	3.751735	3.591449	-0.734528
C	2.551425	4.234583	-0.473667
C	5.144666	-1.641140	1.066292
H	-6.541592	3.554445	0.349140
H	-5.717959	2.438990	-0.726718
H	-4.797664	3.360478	0.471848
H	-7.211330	0.493139	0.050899
H	-7.318518	0.115330	1.776667
H	-8.083191	1.563556	1.134210
H	-5.181766	2.971971	2.956492
H	-6.209143	1.634703	3.495594
H	-6.928643	3.056872	2.744168
H	-2.893365	-0.313478	1.863038
H	0.859500	-2.239407	2.100692
H	1.220101	-3.660602	1.105276
H	-3.519582	-1.627122	-1.599101
H	0.305516	-3.543152	-1.396825
H	-1.803207	-3.048948	-2.634224
H	0.618277	1.535484	0.178423
H	4.782040	1.727350	-0.862859
H	0.485805	3.980782	0.057493
H	4.631557	4.164745	-0.994331
H	2.488024	5.313033	-0.532108
H	4.692242	-0.856286	1.664709
H	4.734687	-2.605576	1.355249
H	6.217234	-1.636015	1.233047

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	C11	1.460580
O1	C15	1.324280
O2	N7	1.352830
O2	C20	1.427035
O3	C15	1.212434
N4	C16	1.389038
N4	H40	1.011175
N4	C15	1.363333
N5	C16	1.328328
N5	C17	1.326527
N6	C30	1.447002
N6	N9	1.321197
N6	C22	1.334659
N7	C18	1.275046
N8	C22	1.311429
N8	N10	1.329515
N9	N10	1.276018
C11	C14	1.521859
C11	C12	1.521841
C11	C13	1.521422
C12	H33	1.091011
C12	H32	1.087758
C12	H31	1.090323
C13	H34	1.087877
C13	H36	1.090213
C13	H35	1.090856
C14	H37	1.091023
C14	H39	1.089415
C14	H38	1.090941
C16	C21	1.394211
C17	C23	1.386758
C17	C20	1.502538
C18	C19	1.470246
C18	C22	1.471610
C19	C25	1.397404
C19	C26	1.394227
C20	H41	1.091178
C20	H42	1.089670
C21	H43	1.076836
C21	C24	1.383633
C23	H44	1.081637
C23	C24	1.385158
C24	H45	1.081974
C25	C27	1.383408
C25	H46	1.081754
C26	H47	1.082558
C26	C28	1.387492
C27	H48	1.081976
C27	C29	1.390417
C28	C29	1.386511
C28	H49	1.081782
C29	H50	1.081892
C30	H51	1.085719
C30	H53	1.085466
C30	H52	1.087067

Solvation input


CPCM Dielectric	-0.05029658Eh
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	-1384.99791533	Eh
Nuclear Repulsion	2801.98445660	Eh
Electronic Energy	-4186.98237193	Eh
One Electron Energy	-7454.03020941	Eh
Two Electron Energy	3267.04783748	Eh
Potential Energy	-2764.22205975	Eh
Kinetic Energy	1379.22414442	Eh
Virial Ratio	2.00418625
Dispersion correction	-0.025126007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.43861	31.57191	-0.86670
y	15.71292	-15.00491	0.70801
z	13.26909	-9.90726	3.36183
μ [Debye]			9.00614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99791533	Eh
Final Single Point Energy	-1385.02304134
CPCM Dielectric	-0.05029658	Eh
Nuclear Repulsion	2801.9844566	Eh
Dispersion correction	-0.025126007	Eh

Report data

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