picarbutrazox_E_CONF196_water

Title:	picarbutrazox_E_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401229
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_CONF196_water
O	-5.165345	2.326208	-1.273798
O	2.017518	0.623405	1.670756
O	-3.813113	1.865235	-3.028098
N	-3.070408	1.853302	-0.866295
N	-1.076769	1.593453	0.164594
N	1.096871	-3.422001	1.121390
N	1.657210	-0.676434	1.618198
N	3.098075	-3.896619	1.727919
N	1.206716	-4.738874	1.171480
N	2.400772	-5.006943	1.531775
C	-6.374238	2.622224	-2.038128
C	-6.159755	3.820380	-2.951326
C	-6.845360	1.392243	-2.800096
C	-7.379247	2.976544	-0.951743
C	-4.012101	2.005360	-1.840424
C	-1.718468	1.564331	-0.998010
C	0.225822	1.347404	0.198001
C	2.638708	-1.488955	1.563275
C	4.073465	-1.135268	1.583393
C	0.865820	1.441465	1.555705
C	-1.078427	1.258100	-2.198189
C	2.280867	-2.899393	1.471930
C	0.961772	1.056534	-0.940681
C	0.280912	1.007992	-2.146686
C	4.613259	-0.409557	2.642777
C	4.892917	-1.530526	0.529025
C	5.961665	-0.086725	2.644838
C	6.238061	-1.194268	0.529223
C	6.774776	-0.474081	1.587998
C	-0.151552	-2.802497	0.725567
H	-5.726083	4.658875	-2.404213
H	-7.126640	4.145392	-3.336782
H	-5.527210	3.597839	-3.808023
H	-6.913578	0.525017	-2.141554
H	-7.843678	1.583061	-3.195265
H	-6.204509	1.140113	-3.642442
H	-7.538172	2.142917	-0.266169
H	-8.338372	3.221596	-1.406546
H	-7.053628	3.842665	-0.373788
H	-3.361408	2.026866	0.086365
H	1.223459	2.457263	1.734981
H	0.138198	1.200389	2.333927
H	-1.604726	1.212684	-3.136058
H	2.026115	0.873118	-0.897404
H	0.811604	0.774635	-3.060288
H	3.989506	-0.110723	3.475047
H	4.479090	-2.095039	-0.297073
H	6.377323	0.469624	3.474428
H	6.867130	-1.498936	-0.296542
H	7.825798	-0.216971	1.591029
H	-0.627881	-2.322641	1.575098
H	0.026391	-2.067173	-0.053863
H	-0.798408	-3.584688	0.342046

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	1.324379
O1	C11	1.460564
O2	C20	1.417345
O2	N7	1.349876
O3	C15	1.212353
N4	C16	1.388739
N4	H40	1.011121
N4	C15	1.363391
N5	C16	1.328260
N5	C17	1.326047
N6	C22	1.340837
N6	N9	1.322395
N6	C30	1.448800
N7	C18	1.275361
N8	C22	1.314465
N8	N10	1.325716
N9	N10	1.275713
C11	C12	1.521680
C11	C14	1.521781
C11	C13	1.521645
C12	H31	1.091090
C12	H32	1.090447
C12	H33	1.087919
C13	H36	1.088029
C13	H35	1.090509
C13	H34	1.091060
C14	H38	1.089411
C14	H39	1.090974
C14	H37	1.090964
C16	C21	1.394224
C17	C20	1.503930
C17	C23	1.386659
C18	C22	1.457988
C18	C19	1.477845
C19	C25	1.392957
C19	C26	1.392631
C20	H42	1.092328
C20	H41	1.091738
C21	H43	1.076407
C21	C24	1.383116
C23	H44	1.080898
C23	C24	1.385776
C24	H45	1.082016
C25	H46	1.082147
C25	C27	1.386515
C26	C28	1.386536
C26	H47	1.082758
C27	H48	1.081904
C27	C29	1.388562
C28	H49	1.081868
C28	C29	1.388430
C29	H50	1.082018
C30	H51	1.085750
C30	H52	1.086221
C30	H53	1.085050

Solvation input


CPCM Dielectric	-0.04703131Eh
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	-1384.99824331	Eh
Nuclear Repulsion	2762.00291493	Eh
Electronic Energy	-4147.00115824	Eh
One Electron Energy	-7373.20016865	Eh
Two Electron Energy	3226.19901041	Eh
Potential Energy	-2764.22554945	Eh
Kinetic Energy	1379.22730613	Eh
Virial Ratio	2.00418418
Dispersion correction	-0.025375035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.86858	31.23579	-1.63279
y	20.57189	-17.54119	3.03071
z	-13.53007	13.17738	-0.35269
μ [Debye]			8.79607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99824331	Eh
Final Single Point Energy	-1385.02361835
CPCM Dielectric	-0.04703131	Eh
Nuclear Repulsion	2762.00291493	Eh
Dispersion correction	-0.025375035	Eh

Report data

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