picarbutrazox_E_CONF368_gas

Title:	picarbutrazox_E_CONF368_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401468
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_CONF368_gas
O	-3.743829	3.191056	-0.825008
O	2.558716	0.192722	-0.240181
O	-4.045714	1.464576	-2.256742
N	-2.004843	1.975558	-1.365456
N	0.097070	1.177873	-1.582992
N	1.828708	-3.871792	0.289299
N	2.349308	-1.131302	-0.109674
N	2.388621	-3.680251	2.347982
N	1.771828	-5.076342	0.843614
N	2.109551	-4.946130	2.064259
C	-5.128325	3.627905	-0.787218
C	-5.612178	4.048184	-2.170226
C	-6.017264	2.548636	-0.181597
C	-5.077244	4.840588	0.133546
C	-3.351371	2.148815	-1.550053
C	-1.161816	1.060472	-1.976760
C	1.018906	0.379942	-2.105623
C	2.422027	-1.562289	1.089343
C	2.676624	-0.750036	2.299320
C	2.422862	0.566492	-1.599128
C	-1.572661	0.116821	-2.924768
C	2.217866	-3.002365	1.237978
C	0.720807	-0.578980	-3.058428
C	-0.601518	-0.701544	-3.463327
C	3.699733	-1.097462	3.176266
C	1.893050	0.369168	2.571985
C	3.943424	-0.329514	4.303097
C	2.129720	1.124076	3.708470
C	3.157754	0.779868	4.573815
C	1.480305	-3.701484	-1.101471
H	-6.588911	4.524576	-2.076693
H	-5.715971	3.206037	-2.849447
H	-4.934618	4.776797	-2.617741
H	-5.635347	2.225894	0.788013
H	-7.016995	2.954252	-0.021553
H	-6.110927	1.678257	-0.826719
H	-4.428855	5.618910	-0.270371
H	-4.712418	4.572350	1.125609
H	-6.075230	5.263086	0.247277
H	-1.530408	2.602349	-0.733353
H	3.132686	0.010715	-2.219541
H	2.694420	1.621840	-1.623431
H	-2.603177	0.035533	-3.226530
H	1.497195	-1.211069	-3.467159
H	-0.880116	-1.439496	-4.204216
H	4.304287	-1.972248	2.984552
H	1.092047	0.648243	1.900763
H	4.744234	-0.606543	4.975391
H	1.509133	1.985252	3.917599
H	3.343572	1.373978	5.458916
H	1.125290	-4.662504	-1.460596
H	0.701236	-2.952106	-1.213338
H	2.346139	-3.387962	-1.678812

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	1.452272
O1	C15	1.328902
O2	C20	1.415944
O2	N7	1.346820
O3	C15	1.204037
N4	C16	1.386279
N4	C15	1.370121
N4	H40	1.008717
N5	C17	1.326506
N5	C16	1.324247
N6	N9	1.327193
N6	C30	1.443825
N6	C22	1.344373
N7	C18	1.276197
N8	C22	1.311791
N8	N10	1.326962
N9	N10	1.273180
C11	C13	1.523749
C11	C12	1.524290
C11	C14	1.523488
C12	H31	1.090736
C12	H32	1.086888
C12	H33	1.090979
C13	H35	1.090688
C13	H34	1.090948
C13	H36	1.087435
C14	H37	1.090570
C14	H38	1.090522
C14	H39	1.089686
C16	C21	1.399282
C17	C20	1.504138
C17	C23	1.384280
C18	C19	1.479398
C18	C22	1.462051
C19	C26	1.393181
C19	C25	1.391579
C20	H42	1.089997
C20	H41	1.094372
C21	H43	1.076862
C21	C24	1.379451
C23	C24	1.388347
C23	H44	1.081377
C24	H45	1.082177
C25	H46	1.080505
C25	C27	1.385236
C26	C28	1.384737
C26	H47	1.081678
C27	H48	1.081675
C27	C29	1.386108
C28	H49	1.081891
C28	C29	1.387139
C29	H50	1.082081
C30	H51	1.085618
C30	H53	1.086870
C30	H52	1.086752

Total SCF energy

	Value	Units
Total Energy	-1384.97027248	Eh
Nuclear Repulsion	2803.34963557	Eh
Electronic Energy	-4188.31990805	Eh
One Electron Energy	-7455.66559636	Eh
Two Electron Energy	3267.34568831	Eh
Potential Energy	-2764.27054080	Eh
Kinetic Energy	1379.30026832	Eh
Virial Ratio	2.00411078
Dispersion correction	-0.025361716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.77951	27.18714	-0.59237
y	24.89690	-22.74486	2.15204
z	-6.72367	5.27233	-1.45134
μ [Debye]			6.76738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97027248	Eh
Final Single Point Energy	-1384.99563419
Nuclear Repulsion	2803.34963557	Eh
Dispersion correction	-0.025361716	Eh

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