picarbutrazox_E_CONF348_water

Title:	picarbutrazox_E_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401176
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_CONF348_water
O	-3.443185	2.774596	-0.605226
O	2.789897	0.176904	-0.211567
O	-3.597251	1.500941	-2.470639
N	-1.626416	1.824917	-1.360737
N	0.511970	1.146619	-1.615580
N	1.205665	-3.658991	0.229385
N	2.285508	-1.067624	-0.112258
N	1.298863	-3.411082	2.357214
N	0.723304	-4.755882	0.790705
N	0.786877	-4.596060	2.053966
C	-4.849337	3.159451	-0.513422
C	-5.728712	1.938853	-0.284150
C	-4.871970	4.052496	0.718743
C	-5.273179	3.957376	-1.738049
C	-2.964507	1.993119	-1.561169
C	-0.716393	1.093084	-2.111127
C	1.488439	0.483068	-2.224260
C	2.126447	-1.481014	1.083178
C	2.424909	-0.719779	2.316026
C	2.844263	0.556994	-1.582617
C	-1.029101	0.371533	-3.266305
C	1.566110	-2.820621	1.213308
C	1.285260	-0.259208	-3.373692
C	-0.000338	-0.301970	-3.895047
C	1.768141	0.481029	2.573192
C	3.365881	-1.200377	3.222102
C	2.047557	1.188600	3.732739
C	3.650093	-0.483610	4.374968
C	2.989498	0.709384	4.633556
C	1.236139	-3.529500	-1.214014
H	-5.368255	1.347277	0.558758
H	-5.799597	1.293844	-1.157396
H	-6.738442	2.272251	-0.042462
H	-4.234043	4.927978	0.588948
H	-5.887460	4.404139	0.897455
H	-4.543553	3.514133	1.609021
H	-5.353576	3.349583	-2.636730
H	-4.579992	4.777398	-1.930995
H	-6.254476	4.394509	-1.550824
H	-1.219502	2.286075	-0.558087
H	3.561956	-0.064206	-2.123596
H	3.219082	1.581012	-1.572358
H	-2.029094	0.330012	-3.662850
H	2.100971	-0.796449	-3.837376
H	-0.208065	-0.873431	-4.789963
H	1.031950	0.859851	1.875180
H	3.882184	-2.130999	3.024785
H	1.529202	2.117205	3.931493
H	4.385222	-0.861104	5.073234
H	3.208099	1.265036	5.536042
H	2.249383	-3.350408	-1.559147
H	0.871026	-4.461861	-1.631716
H	0.594114	-2.714061	-1.534994

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	1.324261
O1	C11	1.460755
O2	C20	1.423799
O2	N7	1.346522
O3	C15	1.212328
N4	C15	1.363434
N4	C16	1.388095
N4	H40	1.011184
N5	C16	1.325635
N5	C17	1.328263
N6	C30	1.449516
N6	C22	1.341972
N6	N9	1.323224
N7	C18	1.274856
N8	N10	1.325995
N8	C22	1.314757
N9	N10	1.274917
C11	C13	1.521930
C11	C14	1.521853
C11	C12	1.521751
C12	H31	1.091048
C12	H32	1.087943
C12	H33	1.090469
C13	H34	1.090993
C13	H36	1.091003
C13	H35	1.089408
C14	H38	1.090950
C14	H39	1.090450
C14	H37	1.087889
C16	C21	1.397447
C17	C20	1.501809
C17	C23	1.383275
C18	C22	1.457895
C18	C19	1.479349
C19	C26	1.391897
C19	C25	1.392630
C20	H42	1.090508
C20	H41	1.092534
C21	H43	1.076549
C21	C24	1.381042
C23	H44	1.081210
C23	C24	1.387949
C24	H45	1.081939
C25	H46	1.082915
C25	C27	1.386823
C26	C28	1.386950
C26	H47	1.082386
C27	C29	1.388658
C27	H48	1.081898
C28	C29	1.387980
C28	H49	1.081893
C29	H50	1.082135
C30	H52	1.084933
C30	H51	1.085290
C30	H53	1.086354

Solvation input


CPCM Dielectric	-0.04949110Eh
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	-1384.99690535	Eh
Nuclear Repulsion	2844.39412181	Eh
Electronic Energy	-4229.39102716	Eh
One Electron Energy	-7538.66489754	Eh
Two Electron Energy	3309.27387038	Eh
Potential Energy	-2764.23224434	Eh
Kinetic Energy	1379.23533899	Eh
Virial Ratio	2.00417736
Dispersion correction	-0.025862717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.78006	24.41170	0.63165
y	21.90215	-19.56108	2.34106
z	-5.18710	3.21310	-1.97400
μ [Debye]			7.94743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99690535	Eh
Final Single Point Energy	-1385.02276807
CPCM Dielectric	-0.0494911	Eh
Nuclear Repulsion	2844.39412181	Eh
Dispersion correction	-0.025862717	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License