picarbutrazox_E_CONF249_gas

Title:	picarbutrazox_E_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401523
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_CONF249_gas
O	-2.476077	2.317947	0.364315
O	3.261097	-0.537583	-0.249373
O	-2.613135	2.338714	-1.896024
N	-0.724305	1.690267	-0.786832
N	1.273851	0.829345	-1.353310
N	0.918957	-3.998179	-0.174118
N	2.540305	-1.688461	-0.243291
N	0.151447	-3.394158	1.733519
N	0.107149	-4.952217	0.262108
N	-0.341349	-4.578573	1.394336
C	-3.817274	2.806224	0.621386
C	-4.001302	4.211516	0.060150
C	-4.863316	1.837089	0.082549
C	-3.880547	2.842142	2.143604
C	-2.011930	2.141332	-0.871313
C	0.126619	1.306859	-1.811002
C	2.190460	0.396209	-2.198724
C	1.698524	-1.775385	0.711656
C	1.392109	-0.741215	1.721326
C	3.465910	-0.122081	-1.576059
C	-0.157216	1.395972	-3.175640
C	0.942883	-3.026717	0.753903
C	2.008567	0.423046	-3.572612
C	0.813799	0.943192	-4.049593
C	2.392367	-0.119506	2.460305
C	0.067224	-0.349003	1.901747
C	2.071592	0.884301	3.360803
C	-0.248046	0.670126	2.784855
C	0.755230	1.288869	3.517314
C	1.574468	-4.135554	-1.453756
H	-4.956051	4.613026	0.402000
H	-4.003275	4.227503	-1.026940
H	-3.217067	4.880868	0.417303
H	-4.682896	0.824694	0.447343
H	-5.849724	2.140899	0.435691
H	-4.889686	1.815890	-1.004174
H	-3.114359	3.498721	2.557700
H	-3.747672	1.846542	2.569916
H	-4.851815	3.214328	2.468264
H	-0.327576	1.554079	0.133780
H	3.889766	-0.930499	-2.182458
H	4.207342	0.677826	-1.516300
H	-1.091998	1.794244	-3.533271
H	2.768665	0.050287	-4.246459
H	0.629966	0.990702	-5.115010
H	3.423403	-0.422706	2.346040
H	-0.723021	-0.836695	1.347407
H	2.855867	1.355397	3.938112
H	-1.278982	0.975076	2.904084
H	0.509418	2.079871	4.213441
H	1.210613	-5.055806	-1.899996
H	1.335550	-3.292774	-2.096863
H	2.652559	-4.183630	-1.329144

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	1.331691
O1	C11	1.450279
O2	C20	1.405235
O2	N7	1.357976
O3	C15	1.204342
N4	C16	1.385640
N4	H40	1.011666
N4	C15	1.366958
N5	C16	1.324252
N5	C17	1.320039
N6	C22	1.343702
N6	C30	1.444313
N6	N9	1.326467
N7	C18	1.275960
N8	C22	1.311881
N8	N10	1.326926
N9	N10	1.273853
C11	C14	1.523956
C11	C12	1.524368
C11	C13	1.524392
C12	H33	1.091153
C12	H32	1.087209
C12	H31	1.090696
C13	H36	1.087250
C13	H34	1.091132
C13	H35	1.090876
C14	H38	1.091154
C14	H37	1.090695
C14	H39	1.089627
C16	C21	1.396689
C17	C20	1.510996
C17	C23	1.386136
C18	C19	1.477441
C18	C22	1.462399
C19	C25	1.390370
C19	C26	1.393450
C20	H42	1.092311
C20	H41	1.095862
C21	H43	1.077190
C21	C24	1.382633
C23	C24	1.387636
C23	H44	1.082020
C24	H45	1.082204
C25	C27	1.386154
C25	H46	1.080751
C26	C28	1.384882
C26	H47	1.081491
C27	H48	1.081806
C27	C29	1.385994
C28	H49	1.081683
C28	C29	1.387769
C29	H50	1.081989
C30	H53	1.086333
C30	H52	1.086714
C30	H51	1.085534

Total SCF energy

	Value	Units
Total Energy	-1384.96635370	Eh
Nuclear Repulsion	2985.39420992	Eh
Electronic Energy	-4370.36056362	Eh
One Electron Energy	-7820.04223171	Eh
Two Electron Energy	3449.68166809	Eh
Potential Energy	-2764.26829875	Eh
Kinetic Energy	1379.30194506	Eh
Virial Ratio	2.00410672
Dispersion correction	-0.029453182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.73208	19.62004	0.88796
y	20.80410	-19.28933	1.51477
z	0.17633	-1.24218	-1.06585
μ [Debye]			5.22093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9663537	Eh
Final Single Point Energy	-1384.99580688
Nuclear Repulsion	2985.39420992	Eh
Dispersion correction	-0.029453182	Eh

Report data

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