picarbutrazox_E_CONF378_water

Title:	picarbutrazox_E_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401165
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_CONF378_water
O	-3.464191	2.435589	-0.569003
O	2.872591	0.226475	-0.310630
O	-3.572832	1.240052	-2.487366
N	-1.604802	1.636757	-1.396687
N	0.556843	1.050246	-1.691468
N	0.956207	-3.415851	0.398975
N	2.321078	-0.989919	-0.137033
N	1.381689	-3.178216	2.487444
N	0.480546	-4.473540	1.036073
N	0.742105	-4.320140	2.274752
C	-4.888771	2.740172	-0.455239
C	-4.954399	3.571661	0.817780
C	-5.361014	3.571782	-1.639364
C	-5.700906	1.465067	-0.281546
C	-2.954347	1.729864	-1.566976
C	-0.672565	0.970940	-2.181109
C	1.549904	0.438848	-2.327075
C	2.153309	-1.317511	1.082787
C	2.504227	-0.488203	2.257419
C	2.910883	0.537144	-1.698275
C	-0.967136	0.287937	-3.363994
C	1.521789	-2.609981	1.310442
C	1.364133	-0.268955	-3.500883
C	0.079181	-0.328678	-4.021251
C	3.518574	-0.889218	3.120469
C	1.816797	0.698365	2.497576
C	3.843678	-0.106586	4.218784
C	2.137754	1.471883	3.603036
C	3.151069	1.071292	4.463928
C	0.773926	-3.276549	-1.032390
H	-5.986753	3.859019	1.014121
H	-4.365470	4.485847	0.729002
H	-4.594342	3.010516	1.681333
H	-6.365235	3.942163	-1.430790
H	-4.716788	4.439150	-1.791102
H	-5.408648	3.005902	-2.567271
H	-6.727513	1.733202	-0.029773
H	-5.310092	0.859530	0.537584
H	-5.734834	0.853749	-1.180809
H	-1.210881	2.083782	-0.579644
H	3.620815	-0.111167	-2.217554
H	3.289530	1.559172	-1.743660
H	-1.965712	0.234075	-3.761882
H	2.193448	-0.764834	-3.985907
H	-0.114369	-0.869023	-4.938361
H	4.059281	-1.808046	2.932231
H	1.026903	1.013538	1.827213
H	4.636464	-0.420319	4.884781
H	1.595623	2.389216	3.790981
H	3.401179	1.677737	5.324471
H	1.732413	-3.265065	-1.541168
H	0.194590	-4.128988	-1.371042
H	0.231781	-2.361663	-1.255390

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	1.324364
O1	C11	1.461212
O2	C20	1.422512
O2	N7	1.346817
O3	C15	1.212253
N4	C15	1.363429
N4	C16	1.388415
N4	H40	1.011219
N5	C17	1.328147
N5	C16	1.325700
N6	C22	1.341671
N6	C30	1.449633
N6	N9	1.323198
N7	C18	1.274136
N8	C22	1.314478
N8	N10	1.326008
N9	N10	1.275253
C11	C12	1.521926
C11	C13	1.522084
C11	C14	1.521718
C12	H32	1.091080
C12	H33	1.090985
C12	H31	1.089440
C13	H35	1.091045
C13	H34	1.090479
C13	H36	1.087888
C14	H38	1.091047
C14	H39	1.087904
C14	H37	1.090508
C16	C21	1.397312
C17	C23	1.383229
C17	C20	1.502436
C18	C22	1.456408
C18	C19	1.480086
C19	C25	1.390888
C19	C26	1.392185
C20	H42	1.090860
C20	H41	1.092685
C21	H43	1.076276
C21	C24	1.380934
C23	H44	1.081160
C23	C24	1.387606
C24	H45	1.081908
C25	H46	1.082609
C25	C27	1.387264
C26	C28	1.386862
C26	H47	1.082891
C27	C29	1.388236
C27	H48	1.081892
C28	C29	1.388674
C28	H49	1.082002
C29	H50	1.082065
C30	H51	1.085212
C30	H52	1.084881
C30	H53	1.086585

Solvation input


CPCM Dielectric	-0.04937191Eh
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	-1384.99671771	Eh
Nuclear Repulsion	2863.16673759	Eh
Electronic Energy	-4248.16345530	Eh
One Electron Energy	-7576.10771700	Eh
Two Electron Energy	3327.94426170	Eh
Potential Energy	-2764.23561538	Eh
Kinetic Energy	1379.23889767	Eh
Virial Ratio	2.00417464
Dispersion correction	-0.026239007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.71735	25.06960	0.35226
y	19.88595	-17.60315	2.28280
z	-5.23404	3.13323	-2.10081
μ [Debye]			7.93622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99671771	Eh
Final Single Point Energy	-1385.02295671
CPCM Dielectric	-0.04937191	Eh
Nuclear Repulsion	2863.16673759	Eh
Dispersion correction	-0.026239007	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License