picarbutrazox_Z_CONF191_water

Title:	picarbutrazox_Z_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400835
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_CONF191_water
O	-5.913297	0.670936	0.369890
O	1.604554	-0.979361	-1.669935
O	-4.926124	-0.339966	2.137166
N	-3.862722	-0.055391	0.135511
N	-1.819602	-0.544282	-0.698907
N	4.543650	-1.532553	-1.979518
N	2.012409	0.173363	-1.083652
N	4.349728	-1.947326	0.112720
N	5.184658	-2.662012	-1.734624
N	5.062805	-2.897839	-0.487178
C	-7.195965	0.957580	1.008806
C	-7.902976	-0.330104	1.405950
C	-7.015927	1.905086	2.185717
C	-7.974257	1.654343	-0.097602
C	-4.917164	0.058791	0.992517
C	-2.609862	-0.608869	0.366320
C	-0.588841	-1.033733	-0.630134
C	3.219072	0.125967	-0.673597
C	3.808035	1.308977	-0.030785
C	0.208482	-0.941274	-1.901938
C	-2.192469	-1.167943	1.574067
C	4.023309	-1.098194	-0.830739
C	-0.078849	-1.619811	0.518087
C	-0.907254	-1.675077	1.628007
C	5.146040	1.308365	0.359385
C	3.038839	2.456218	0.190158
C	5.703494	2.427378	0.962418
C	3.600150	3.568879	0.788320
C	4.934899	3.559656	1.179122
C	4.424185	-0.986019	-3.314133
H	-7.424257	-0.841346	2.238429
H	-7.965608	-1.019361	0.562608
H	-8.922063	-0.092084	1.712130
H	-7.998678	2.229662	2.529106
H	-6.510527	1.445449	3.032369
H	-6.460719	2.796792	1.890502
H	-8.965749	1.921732	0.266160
H	-8.100702	1.007145	-0.966652
H	-7.477700	2.571449	-0.417785
H	-3.983013	0.316857	-0.796822
H	0.003410	-1.805153	-2.537238
H	-0.067785	-0.043614	-2.459775
H	-2.830546	-1.210613	2.439786
H	0.924070	-2.020752	0.556729
H	-0.550402	-2.118119	2.548398
H	5.770545	0.439802	0.198087
H	1.999539	2.479055	-0.107026
H	6.742510	2.408473	1.262350
H	2.993347	4.449670	0.951038
H	5.369754	4.432195	1.648473
H	5.321782	-1.226739	-3.873735
H	3.556655	-1.404731	-3.817355
H	4.326120	0.093488	-3.252715

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	1.324638
O1	C11	1.461375
O2	C20	1.415731
O2	N7	1.356041
O3	C15	1.212150
N4	C15	1.363578
N4	H40	1.011080
N4	C16	1.388981
N5	C17	1.326297
N5	C16	1.327927
N6	C30	1.447124
N6	N9	1.321568
N6	C22	1.333835
N7	C18	1.275315
N8	N10	1.331102
N8	C22	1.310607
N9	N10	1.275376
C11	C13	1.521611
C11	C14	1.521629
C11	C12	1.521748
C12	H32	1.090974
C12	H33	1.090384
C12	H31	1.087916
C13	H36	1.091122
C13	H35	1.087895
C13	H34	1.090443
C14	H39	1.090949
C14	H37	1.089438
C14	H38	1.090918
C16	C21	1.394788
C17	C23	1.386359
C17	C20	1.503914
C18	C19	1.469557
C18	C22	1.473113
C19	C25	1.393733
C19	C26	1.398800
C20	H42	1.092382
C20	H41	1.091764
C21	H43	1.076305
C21	C24	1.382705
C23	C24	1.386085
C23	H44	1.080784
C24	H45	1.082012
C25	H46	1.081862
C25	C27	1.388018
C26	C28	1.382347
C26	H47	1.081196
C27	H48	1.081606
C27	C29	1.385551
C28	H49	1.081887
C28	C29	1.390815
C29	H50	1.081995
C30	H51	1.084795
C30	H52	1.086812
C30	H53	1.085691

Solvation input


CPCM Dielectric	-0.04688163Eh
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	-1384.99898547	Eh
Nuclear Repulsion	2742.15577113	Eh
Electronic Energy	-4127.15475660	Eh
One Electron Energy	-7334.08476318	Eh
Two Electron Energy	3206.93000658	Eh
Potential Energy	-2764.21926178	Eh
Kinetic Energy	1379.22027632	Eh
Virial Ratio	2.00418984
Dispersion correction	-0.024864657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.23212	36.08555	-1.14657
y	14.33379	-11.77902	2.55477
z	3.10502	-5.28796	-2.18294
μ [Debye]			9.02488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99898547	Eh
Final Single Point Energy	-1385.02385013
CPCM Dielectric	-0.04688163	Eh
Nuclear Repulsion	2742.15577113	Eh
Dispersion correction	-0.024864657	Eh

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