picarbutrazox_E_CONF108_gas

Title:	picarbutrazox_E_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401576
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_CONF108_gas
O	-5.656087	-0.947189	0.268815
O	1.739587	-1.252914	-1.040966
O	-4.744178	0.074393	2.072256
N	-3.483369	-1.010183	0.504417
N	-1.297165	-1.499126	0.233080
N	1.868756	1.432860	-2.161156
N	2.786324	-0.878046	-0.273134
N	3.751412	0.950590	-3.061259
N	1.876953	1.950181	-3.380359
N	2.999875	1.655061	-3.904106
C	-7.042043	-0.633967	0.566715
C	-7.470226	-1.251847	1.892608
C	-7.273472	0.872098	0.543321
C	-7.793878	-1.296415	-0.581273
C	-4.655385	-0.560916	1.053168
C	-2.196869	-0.909561	1.009740
C	-0.023932	-1.515613	0.602131
C	3.447159	0.106239	-0.744351
C	4.652568	0.538871	-0.014554
C	0.926668	-2.190887	-0.350525
C	-1.856708	-0.268820	2.202837
C	3.037245	0.805310	-1.973433
C	0.416987	-0.928917	1.780308
C	-0.525745	-0.292610	2.574032
C	5.078908	-0.173143	1.110647
C	5.377858	1.659755	-0.412218
C	6.191319	0.234397	1.820397
C	6.496449	2.063314	0.302818
C	6.905626	1.357366	1.420966
C	0.719851	1.578435	-1.300554
H	-8.549666	-1.143757	2.005237
H	-6.996334	-0.775279	2.747026
H	-7.244469	-2.318990	1.918169
H	-8.343263	1.072695	0.612209
H	-6.785727	1.379552	1.372091
H	-6.918121	1.307546	-0.391661
H	-7.624120	-2.373614	-0.597061
H	-7.488715	-0.888101	-1.545268
H	-8.864878	-1.128779	-0.471163
H	-3.538200	-1.530730	-0.357882
H	1.562293	-2.913935	0.166980
H	0.354592	-2.706366	-1.120226
H	-2.600164	0.216231	2.812796
H	1.459229	-0.967489	2.063524
H	-0.224747	0.184845	3.497395
H	4.536823	-1.054657	1.422282
H	5.090602	2.216527	-1.292765
H	6.508469	-0.329676	2.687420
H	7.050320	2.932726	-0.024504
H	7.779457	1.672688	1.975337
H	1.022475	1.475176	-0.262086
H	0.297221	2.566921	-1.453024
H	-0.028687	0.822789	-1.527014

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	1.328842
O1	C11	1.451801
O2	N7	1.351203
O2	C20	1.420331
O3	C15	1.204177
N4	C16	1.385842
N4	H40	1.008729
N4	C15	1.369887
N5	C16	1.326746
N5	C17	1.325742
N6	C22	1.339562
N6	C30	1.442848
N6	N9	1.324441
N7	C18	1.275761
N8	C22	1.309392
N8	N10	1.330969
N9	N10	1.273719
C11	C13	1.523922
C11	C12	1.524175
C11	C14	1.523801
C12	H32	1.087070
C12	H31	1.090669
C12	H33	1.091061
C13	H35	1.087320
C13	H36	1.090908
C13	H34	1.090613
C14	H38	1.090473
C14	H39	1.089618
C14	H37	1.090608
C16	C21	1.396331
C17	C23	1.388064
C17	C20	1.505719
C18	C22	1.472200
C18	C19	1.474037
C19	C25	1.398144
C19	C26	1.393041
C20	H41	1.092991
C20	H42	1.088774
C21	C24	1.381960
C21	H43	1.077057
C23	H44	1.080725
C23	C24	1.386949
C24	H45	1.082203
C25	C27	1.381047
C25	H46	1.080759
C26	C28	1.387581
C26	H47	1.080682
C27	H48	1.081892
C27	C29	1.389546
C28	C29	1.384212
C28	H49	1.081568
C29	H50	1.081821
C30	H52	1.085803
C30	H51	1.086582
C30	H53	1.087471

Total SCF energy

	Value	Units
Total Energy	-1384.97099397	Eh
Nuclear Repulsion	2778.53251624	Eh
Electronic Energy	-4163.50351022	Eh
One Electron Energy	-7405.54201775	Eh
Two Electron Energy	3242.03850753	Eh
Potential Energy	-2764.26069720	Eh
Kinetic Energy	1379.28970322	Eh
Virial Ratio	2.00411900
Dispersion correction	-0.026189616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.84723	35.30856	-1.53866
y	-1.65353	1.20269	-0.45084
z	13.06542	-11.04573	2.01969
μ [Debye]			6.55464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97099397	Eh
Final Single Point Energy	-1384.99718359
Nuclear Repulsion	2778.53251624	Eh
Dispersion correction	-0.026189616	Eh

Report data

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