picarbutrazox_E_CONF567_water

Title:	picarbutrazox_E_CONF567_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401113
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_CONF567_water
O	-4.305249	2.639999	-1.085251
O	1.479887	-1.076251	-0.483034
O	-2.932982	3.933163	-2.334908
N	-2.339805	1.844827	-1.620053
N	-0.528603	0.510592	-1.836148
N	2.961299	-4.692349	1.008853
N	1.860638	-2.286197	-0.039121
N	2.628249	-3.941017	2.988914
N	3.248943	-5.658189	1.865809
N	3.048207	-5.197111	3.038132
C	-5.405875	3.592697	-0.964852
C	-4.962153	4.836689	-0.208168
C	-5.991885	3.923892	-2.329682
C	-6.426976	2.823512	-0.139373
C	-3.182921	2.910600	-1.733639
C	-1.066093	1.681242	-2.147797
C	0.690644	0.216547	-2.278721
C	2.140335	-2.323764	1.205967
C	2.049294	-1.200051	2.163148
C	1.232057	-1.124142	-1.888340
C	-0.401016	2.627229	-2.933511
C	2.571474	-3.620611	1.714612
C	1.433868	1.084498	-3.057177
C	0.863438	2.307458	-3.384759
C	0.851505	-0.511980	2.344469
C	3.173335	-0.829335	2.897651
C	0.780790	0.528262	3.258928
C	3.101173	0.218998	3.802058
C	1.904247	0.897348	3.986927
C	3.100787	-4.910426	-0.416291
H	-4.479696	4.571746	0.733887
H	-5.841603	5.435335	0.031451
H	-4.285012	5.467968	-0.779958
H	-6.919672	4.478938	-2.187474
H	-5.334501	4.539527	-2.939744
H	-6.233944	3.015856	-2.883884
H	-6.028660	2.554705	0.840002
H	-6.744446	1.911367	-0.646647
H	-7.310052	3.441679	0.018301
H	-2.667952	1.053673	-1.082852
H	0.506285	-1.909478	-2.112446
H	2.156957	-1.340756	-2.427551
H	-0.845139	3.573854	-3.188962
H	2.424140	0.814827	-3.396722
H	1.406057	3.017576	-3.994329
H	-0.033075	-0.796126	1.789728
H	4.108913	-1.356398	2.760669
H	-0.155461	1.050912	3.402927
H	3.980305	0.501996	4.365525
H	1.845739	1.709881	4.699232
H	3.706005	-4.124535	-0.857865
H	3.595245	-5.866303	-0.554735
H	2.127672	-4.932609	-0.897445

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	1.324104
O1	C11	1.460653
O2	C20	1.427795
O2	N7	1.343875
O3	C15	1.212283
N4	C15	1.363678
N4	C16	1.388386
N4	H40	1.011034
N5	C16	1.325308
N5	C17	1.329999
N6	C22	1.341149
N6	N9	1.322860
N6	C30	1.448465
N7	C18	1.276670
N8	N10	1.325353
N8	C22	1.315192
N9	N10	1.275629
C11	C12	1.522162
C11	C13	1.521795
C11	C14	1.521745
C12	H33	1.088107
C12	H31	1.091067
C12	H32	1.090517
C13	H35	1.087812
C13	H34	1.090453
C13	H36	1.090991
C14	H37	1.090912
C14	H38	1.090927
C14	H39	1.089410
C16	C21	1.398058
C17	C23	1.382648
C17	C20	1.497656
C18	C19	1.478924
C18	C22	1.458222
C19	C25	1.393204
C19	C26	1.392980
C20	H42	1.092296
C20	H41	1.092575
C21	H43	1.076383
C21	C24	1.380117
C23	H44	1.081042
C23	C24	1.388644
C24	H45	1.081794
C25	C27	1.386845
C25	H46	1.082108
C26	C28	1.386420
C26	H47	1.082527
C27	C29	1.388655
C27	H48	1.081880
C28	H49	1.081876
C28	C29	1.388152
C29	H50	1.082133
C30	H51	1.085772
C30	H52	1.085061
C30	H53	1.085797

Solvation input


CPCM Dielectric	-0.05059836Eh
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	-1384.99724910	Eh
Nuclear Repulsion	2745.64426865	Eh
Electronic Energy	-4130.64151775	Eh
One Electron Energy	-7341.31705520	Eh
Two Electron Energy	3210.67553745	Eh
Potential Energy	-2764.22034998	Eh
Kinetic Energy	1379.22310088	Eh
Virial Ratio	2.00418652
Dispersion correction	-0.023700364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.41067	27.68749	-0.72318
y	25.09571	-23.60397	1.49174
z	-8.89851	6.30411	-2.59440
μ [Debye]			7.82575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9972491	Eh
Final Single Point Energy	-1385.02094946
CPCM Dielectric	-0.05059836	Eh
Nuclear Repulsion	2745.64426865	Eh
Dispersion correction	-0.023700364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License