picarbutrazox_Z_CONF371_gas

Title:	picarbutrazox_Z_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401042
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_Z_CONF371_gas
O	-5.753798	-0.233281	1.730491
O	1.899198	-1.695605	0.043437
O	-5.333625	0.620518	-0.325104
N	-3.761009	-0.522969	0.876595
N	-1.609645	-1.135882	0.572472
N	4.998352	-1.161577	-1.596713
N	2.344125	-0.506330	0.504266
N	3.140211	-0.740350	-2.571316
N	5.095853	-1.588085	-2.849556
N	3.985810	-1.328834	-3.415758
C	-7.126838	0.219900	1.829470
C	-7.557724	-0.293461	3.198107
C	-7.203239	1.742219	1.798906
C	-7.990153	-0.411419	0.743288
C	-4.997166	0.019649	0.663013
C	-2.651310	-0.513801	0.040759
C	-0.479126	-1.213080	-0.114572
C	3.296724	-0.020255	-0.186900
C	3.948123	1.215410	0.275628
C	0.620718	-1.979995	0.572025
C	-2.610580	0.080903	-1.220748
C	3.777706	-0.639677	-1.433084
C	-0.326853	-0.668426	-1.379921
C	-1.422907	-0.012147	-1.920347
C	4.588327	2.053224	-0.636204
C	3.932479	1.567224	1.625377
C	5.198450	3.221463	-0.207072
C	4.543288	2.733680	2.049042
C	5.179672	3.563956	1.135728
C	6.084701	-1.292129	-0.656510
H	-7.489073	-1.380435	3.254518
H	-8.592860	-0.013228	3.391831
H	-6.942018	0.129324	3.992886
H	-6.944967	2.150415	0.825069
H	-8.220772	2.056484	2.034616
H	-6.542401	2.181235	2.547836
H	-9.038089	-0.178479	0.936595
H	-7.889398	-1.497748	0.747290
H	-7.743413	-0.042503	-0.249102
H	-3.600581	-0.999953	1.750449
H	0.590307	-1.786355	1.647370
H	0.479898	-3.051854	0.415948
H	-3.465962	0.589632	-1.632015
H	0.600909	-0.746142	-1.930684
H	-1.350559	0.433618	-2.903714
H	4.590174	1.811075	-1.691998
H	3.442575	0.918150	2.338160
H	5.683764	3.866890	-0.926738
H	4.528269	2.994643	3.098777
H	5.659510	4.473741	1.470994
H	6.482356	-0.314125	-0.391670
H	5.743362	-1.795620	0.245033
H	6.862573	-1.885237	-1.126407

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	1.449279
O1	C15	1.332657
O2	N7	1.350814
O2	C20	1.412372
O3	C15	1.204418
N4	H40	1.008401
N4	C16	1.389294
N4	C15	1.366798
N5	C17	1.325165
N5	C16	1.324677
N6	N9	1.327038
N6	C22	1.337584
N6	C30	1.442629
N7	C18	1.273352
N8	N10	1.332079
N8	C22	1.308475
N9	N10	1.272789
C11	C13	1.524541
C11	C12	1.523932
C11	C14	1.524358
C12	H32	1.089755
C12	H31	1.090600
C12	H33	1.090649
C13	H34	1.087054
C13	H35	1.090731
C13	H36	1.091026
C14	H38	1.090999
C14	H39	1.087114
C14	H37	1.090779
C16	C21	1.395253
C17	C23	1.385981
C17	C20	1.506397
C18	C19	1.471435
C18	C22	1.472414
C19	C25	1.393998
C19	C26	1.394934
C20	H42	1.092278
C20	H41	1.093064
C21	C24	1.381544
C21	H43	1.076858
C23	C24	1.387118
C23	H44	1.081722
C24	H45	1.082105
C25	H46	1.083208
C25	C27	1.386069
C26	H47	1.081371
C26	C28	1.383184
C27	C29	1.385917
C27	H48	1.081677
C28	C29	1.388699
C28	H49	1.081791
C29	H50	1.081830
C30	H51	1.088468
C30	H53	1.085203
C30	H52	1.087564

Total SCF energy

	Value	Units
Total Energy	-1384.97117774	Eh
Nuclear Repulsion	2740.85604250	Eh
Electronic Energy	-4125.82722023	Eh
One Electron Energy	-7331.07041711	Eh
Two Electron Energy	3205.24319688	Eh
Potential Energy	-2764.26378121	Eh
Kinetic Energy	1379.29260347	Eh
Virial Ratio	2.00411702
Dispersion correction	-0.025149186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.37723	32.12820	0.75097
y	7.27120	-6.79561	0.47559
z	16.89810	-14.70620	2.19190
μ [Debye]			6.01207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97117774	Eh
Final Single Point Energy	-1384.99632692
Nuclear Repulsion	2740.8560425	Eh
Dispersion correction	-0.025149186	Eh

Report data

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