picarbutrazox_E_CONF107_gas

Title:	picarbutrazox_E_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401577
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_CONF107_gas
O	-4.238249	0.380745	0.506209
O	1.887737	-1.889487	-1.156457
O	-3.800487	-0.543246	2.526803
N	-2.486613	-0.915910	0.694314
N	-0.544454	-2.000590	0.292088
N	1.330979	0.498612	-2.868464
N	2.476476	-0.998709	-0.323725
N	3.427785	0.418063	-3.292443
N	1.486173	0.699462	-4.169746
N	2.734995	0.646754	-4.408008
C	-5.442265	1.093984	0.896417
C	-5.137233	2.127093	1.974074
C	-5.856506	1.794335	-0.391789
C	-6.530499	0.121786	1.335129
C	-3.549745	-0.367176	1.362815
C	-1.476713	-1.725967	1.192134
C	0.489761	-2.756610	0.635842
C	2.802646	0.088941	-0.899959
C	3.412546	1.155917	-0.087986
C	1.508041	-3.041559	-0.436785
C	-1.433675	-2.219673	2.499247
C	2.543529	0.321506	-2.333124
C	0.633966	-3.285871	1.905997
C	-0.355679	-3.010708	2.839115
C	4.111468	2.202070	-0.686570
C	3.281568	1.135755	1.302881
C	4.667073	3.207559	0.090550
C	3.835967	2.141877	2.071369
C	4.529675	3.183746	1.468428
C	0.032531	0.524337	-2.240054
H	-6.015174	2.756287	2.124955
H	-4.316241	2.778403	1.670831
H	-4.885552	1.671057	2.928220
H	-5.084005	2.482336	-0.736870
H	-6.057202	1.076995	-1.188312
H	-6.765952	2.370913	-0.224729
H	-6.709355	-0.636592	0.571420
H	-7.463381	0.668640	1.477870
H	-6.291322	-0.375891	2.271720
H	-2.384255	-0.692035	-0.283157
H	2.385271	-3.531597	-0.003998
H	1.085916	-3.709838	-1.189606
H	-2.206552	-1.990176	3.212925
H	1.496830	-3.884926	2.162060
H	-0.283797	-3.407667	3.843131
H	4.246587	2.225116	-1.759338
H	2.733569	0.332162	1.775612
H	5.210752	4.010721	-0.388594
H	3.719915	2.118012	3.146843
H	4.958394	3.972850	2.072017
H	-0.025243	1.348242	-1.530459
H	-0.706974	0.673105	-3.020889
H	-0.156365	-0.412845	-1.720447

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	1.452800
O1	C15	1.329360
O2	C20	1.410449
O2	N7	1.354083
O3	C15	1.203636
N4	C15	1.370493
N4	C16	1.387053
N4	H40	1.007991
N5	C16	1.324616
N5	C17	1.326399
N6	C30	1.442750
N6	C22	1.337248
N6	N9	1.325806
N7	C18	1.273348
N8	C22	1.308253
N8	N10	1.332945
N9	N10	1.272440
C11	C14	1.523775
C11	C12	1.523714
C11	C13	1.523667
C12	H32	1.090958
C12	H33	1.087063
C12	H31	1.090610
C13	H34	1.090497
C13	H36	1.089699
C13	H35	1.090552
C14	H38	1.090731
C14	H37	1.091044
C14	H39	1.087240
C16	C21	1.397906
C17	C20	1.506193
C17	C23	1.383548
C18	C22	1.474853
C18	C19	1.472996
C19	C25	1.393281
C19	C26	1.397166
C20	H41	1.094063
C20	H42	1.091570
C21	C24	1.379609
C21	H43	1.076728
C23	H44	1.081189
C23	C24	1.387740
C24	H45	1.082031
C25	C27	1.386946
C25	H46	1.081489
C26	C28	1.382105
C26	H47	1.081452
C27	C29	1.384916
C27	H48	1.081774
C28	C29	1.389338
C28	H49	1.081981
C29	H50	1.082037
C30	H51	1.088890
C30	H52	1.085681
C30	H53	1.088110

Total SCF energy

	Value	Units
Total Energy	-1384.97142947	Eh
Nuclear Repulsion	2857.58280100	Eh
Electronic Energy	-4242.55423047	Eh
One Electron Energy	-7563.78037968	Eh
Two Electron Energy	3321.22614921	Eh
Potential Energy	-2764.26633223	Eh
Kinetic Energy	1379.29490276	Eh
Virial Ratio	2.00411553
Dispersion correction	-0.026101782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.04973	30.28275	-1.76698
y	9.92142	-9.92789	-0.00647
z	14.31077	-12.37536	1.93541
μ [Debye]			6.66128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97142947	Eh
Final Single Point Energy	-1384.99753125
Nuclear Repulsion	2857.582801	Eh
Dispersion correction	-0.026101782	Eh

Report data

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