picarbutrazox_E_CONF216_water

Title:	picarbutrazox_E_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401224
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_CONF216_water
O	-4.583137	1.682610	-3.074792
O	2.613619	-0.325555	-0.461898
O	-4.234864	2.852072	-1.168111
N	-2.629393	1.526675	-2.113294
N	-0.497141	0.953039	-1.643799
N	0.585345	-2.754633	2.274533
N	1.919563	-1.127913	0.371514
N	2.442509	-3.052185	3.304763
N	0.354666	-3.537655	3.315707
N	1.465799	-3.707235	3.917510
C	-5.982897	2.045605	-3.275486
C	-6.324292	1.342383	-4.580890
C	-6.844867	1.496690	-2.148136
C	-6.142450	3.549931	-3.441219
C	-3.866391	2.094512	-2.039925
C	-1.545205	1.672844	-1.259093
C	0.622023	0.996101	-0.935069
C	2.610148	-1.600979	1.332721
C	4.045845	-1.336581	1.576359
C	1.752921	0.166013	-1.476441
C	-1.526854	2.467332	-0.114149
C	1.893004	-2.454409	2.270729
C	0.753142	1.769929	0.208487
C	-0.350392	2.503981	0.613149
C	4.477839	-0.048546	1.880303
C	4.968995	-2.374028	1.488121
C	5.825548	0.196060	2.097038
C	6.317056	-2.122650	1.696241
C	6.746823	-0.838545	2.001569
C	-0.500788	-2.358554	1.401060
H	-7.365909	1.530442	-4.838247
H	-6.190059	0.262815	-4.499889
H	-5.706876	1.706451	-5.403422
H	-7.894403	1.634452	-2.406824
H	-6.677945	0.427846	-2.010237
H	-6.674618	2.000177	-1.199219
H	-5.439410	3.941967	-4.177227
H	-6.015256	4.098288	-2.510931
H	-7.148292	3.757132	-3.806805
H	-2.455952	0.905068	-2.891554
H	1.356283	-0.654312	-2.078939
H	2.395893	0.771822	-2.117660
H	-2.383987	3.034916	0.205606
H	1.677767	1.804914	0.767916
H	-0.297627	3.114111	1.505111
H	3.762937	0.761002	1.959499
H	4.636480	-3.376252	1.250378
H	6.156383	1.197536	2.337852
H	7.030847	-2.932139	1.621267
H	7.798421	-0.644170	2.166335
H	-1.411348	-2.797697	1.794741
H	-0.597770	-1.276811	1.385137
H	-0.330462	-2.721767	0.392313

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	1.324514
O1	C11	1.459922
O2	C20	1.418357
O2	N7	1.349099
O3	C15	1.212324
N4	C16	1.387980
N4	H40	1.011022
N4	C15	1.363080
N5	C16	1.328366
N5	C17	1.325398
N6	C22	1.341686
N6	N9	1.323019
N6	C30	1.448972
N7	C18	1.274605
N8	C22	1.314731
N8	N10	1.326089
N9	N10	1.274967
C11	C14	1.521815
C11	C12	1.521562
C11	C13	1.521584
C12	H32	1.090893
C12	H31	1.089296
C12	H33	1.091012
C13	H34	1.089690
C13	H35	1.090553
C13	H36	1.087625
C14	H39	1.090093
C14	H38	1.087341
C14	H37	1.090718
C16	C21	1.393716
C17	C20	1.503682
C17	C23	1.386983
C18	C19	1.480031
C18	C22	1.456879
C19	C26	1.391506
C19	C25	1.392133
C20	H41	1.092364
C20	H42	1.091595
C21	H43	1.076602
C21	C24	1.383607
C23	H44	1.081257
C23	C24	1.385774
C24	H45	1.081961
C25	C27	1.386768
C25	H46	1.082924
C26	C28	1.387002
C26	H47	1.082377
C27	H48	1.081849
C27	C29	1.388621
C28	C29	1.388110
C28	H49	1.081846
C29	H50	1.082029
C30	H53	1.085590
C30	H52	1.086198
C30	H51	1.084874

Solvation input


CPCM Dielectric	-0.04769876Eh
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	-1384.99712238	Eh
Nuclear Repulsion	2764.14581770	Eh
Electronic Energy	-4149.14294009	Eh
One Electron Energy	-7377.48950449	Eh
Two Electron Energy	3228.34656441	Eh
Potential Energy	-2764.23449485	Eh
Kinetic Energy	1379.23737246	Eh
Virial Ratio	2.00417604
Dispersion correction	-0.025423265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.03760	29.24472	-0.79288
y	15.19146	-13.65038	1.54109
z	-21.26007	18.27685	-2.98322
μ [Debye]			8.76947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99712238	Eh
Final Single Point Energy	-1385.02254565
CPCM Dielectric	-0.04769876	Eh
Nuclear Repulsion	2764.1458177	Eh
Dispersion correction	-0.025423265	Eh

Report data

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