picarbutrazox_E_CONF358_water

Title:	picarbutrazox_E_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401173
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_CONF358_water
O	-3.338093	2.434231	-0.591867
O	2.928128	0.155484	-0.267921
O	-3.434242	1.312819	-2.555330
N	-1.474031	1.661495	-1.433842
N	0.679528	1.033859	-1.701009
N	0.747297	-3.334405	0.378332
N	2.292061	-1.018320	-0.097719
N	1.104551	-3.132114	2.483304
N	0.169605	-4.354851	0.991353
N	0.390643	-4.222954	2.240102
C	-4.765200	2.722913	-0.467485
C	-4.841437	3.484642	0.847710
C	-5.238227	3.612764	-1.607785
C	-5.570676	1.435891	-0.365848
C	-2.822015	1.765033	-1.611736
C	-0.540238	0.998126	-2.218933
C	1.670993	0.409337	-2.325108
C	2.066237	-1.329311	1.117073
C	2.440449	-0.533070	2.307421
C	3.017547	0.446961	-1.657611
C	-0.823343	0.357395	-3.427640
C	1.333410	-2.573451	1.315793
C	1.495173	-0.262132	-3.521839
C	0.222918	-0.269547	-4.075721
C	1.877274	0.723897	2.511461
C	3.352593	-1.039628	3.228285
C	2.219164	1.462541	3.634281
C	3.698592	-0.293245	4.345165
C	3.130727	0.956544	4.551272
C	0.632254	-3.184047	-1.059172
H	-5.875721	3.759839	1.051327
H	-4.253342	4.402940	0.813221
H	-4.486945	2.878022	1.682388
H	-5.260339	3.101341	-2.567723
H	-6.253127	3.949356	-1.394000
H	-4.610417	4.500268	-1.699123
H	-6.598280	1.684992	-0.099332
H	-5.176868	0.786647	0.417619
H	-5.602090	0.876744	-1.298377
H	-1.086975	2.072052	-0.594592
H	3.707036	-0.242893	-2.150389
H	3.449191	1.447855	-1.704916
H	-1.812646	0.341497	-3.851349
H	2.321572	-0.771023	-3.998398
H	0.038226	-0.779234	-5.012043
H	1.160753	1.121497	1.804375
H	3.796081	-2.014358	3.071724
H	1.771292	2.434586	3.792587
H	4.410870	-0.690900	5.055730
H	3.397300	1.535189	5.425925
H	0.004441	-3.991690	-1.421056
H	0.168337	-2.231889	-1.302274
H	1.607951	-3.245134	-1.530274

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	1.461315
O1	C15	1.324498
O2	C20	1.422741
O2	N7	1.345870
O3	C15	1.212307
N4	C16	1.388667
N4	H40	1.011291
N4	C15	1.363608
N5	C17	1.327603
N5	C16	1.325651
N6	C22	1.342167
N6	C30	1.449917
N6	N9	1.323190
N7	C18	1.274140
N8	N10	1.326176
N8	C22	1.314368
N9	N10	1.275001
C11	C12	1.521769
C11	C13	1.521799
C11	C14	1.521692
C12	H31	1.089466
C12	H32	1.091016
C12	H33	1.091027
C13	H36	1.090941
C13	H35	1.090422
C13	H34	1.087899
C14	H37	1.090437
C14	H39	1.087770
C14	H38	1.091065
C16	C21	1.397017
C17	C23	1.383455
C17	C20	1.503388
C18	C22	1.457535
C18	C19	1.480190
C19	C26	1.391617
C19	C25	1.392395
C20	H42	1.091028
C20	H41	1.092760
C21	H43	1.076338
C21	C24	1.381205
C23	H44	1.081209
C23	C24	1.387614
C24	H45	1.081938
C25	H46	1.082339
C25	C27	1.386798
C26	C28	1.387164
C26	H47	1.082262
C27	C29	1.388471
C27	H48	1.081906
C28	H49	1.081837
C28	C29	1.388137
C29	H50	1.082086
C30	H53	1.085197
C30	H51	1.085079
C30	H52	1.086703

Solvation input


CPCM Dielectric	-0.04902901Eh
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	-1384.99625153	Eh
Nuclear Repulsion	2872.76771579	Eh
Electronic Energy	-4257.76396732	Eh
One Electron Energy	-7595.30035641	Eh
Two Electron Energy	3337.53638909	Eh
Potential Energy	-2764.22939304	Eh
Kinetic Energy	1379.23314151	Eh
Virial Ratio	2.00417849
Dispersion correction	-0.026403510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.58676	24.18413	0.59737
y	19.45257	-17.25657	2.19600
z	-5.10406	3.06743	-2.03664
μ [Debye]			7.76275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99625153	Eh
Final Single Point Energy	-1385.02265504
CPCM Dielectric	-0.04902901	Eh
Nuclear Repulsion	2872.76771579	Eh
Dispersion correction	-0.026403510	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License