picarbutrazox_E_CONF69_gas

Title:	picarbutrazox_E_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401420
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_CONF69_gas
O	-4.701182	0.062530	0.201781
O	1.810955	-1.684904	-1.163856
O	-4.087056	-0.437015	2.324637
N	-2.792776	-0.954930	0.512873
N	-0.778615	-1.913539	0.176911
N	1.343858	0.957846	-2.434870
N	2.618226	-0.997869	-0.322089
N	3.338741	0.767975	-3.187976
N	1.335117	1.350688	-3.700677
N	2.525616	1.232738	-4.135356
C	-5.990531	0.650923	0.518683
C	-6.911074	-0.378648	1.163131
C	-5.824261	1.889313	1.390865
C	-6.529792	1.046263	-0.850416
C	-3.897483	-0.435818	1.135882
C	-1.686253	-1.570862	1.077389
C	0.339736	-2.511194	0.569120
C	3.020213	0.112479	-0.799966
C	3.899098	0.952047	0.033638
C	1.322124	-2.846532	-0.519315
C	-1.524949	-1.822021	2.443617
C	2.592965	0.591044	-2.127088
C	0.600845	-2.799165	1.896525
C	-0.358514	-2.445824	2.836403
C	3.946493	0.753178	1.415592
C	4.687760	1.951060	-0.533370
C	4.763596	1.537870	2.207526
C	5.508207	2.732490	0.266554
C	5.547697	2.532121	1.636356
C	0.145003	0.954626	-1.632132
H	-6.977523	-1.279913	0.552092
H	-7.915815	0.037669	1.242294
H	-6.587194	-0.658190	2.162737
H	-5.481778	1.647744	2.393976
H	-5.121653	2.592646	0.941741
H	-6.784980	2.397838	1.478669
H	-7.512789	1.504374	-0.745260
H	-6.633517	0.178199	-1.502328
H	-5.876149	1.767282	-1.342428
H	-2.758399	-0.905834	-0.493895
H	2.151601	-3.440111	-0.126223
H	0.830629	-3.416788	-1.308118
H	-2.278766	-1.540739	3.159533
H	1.527001	-3.275058	2.186881
H	-0.196115	-2.654359	3.885674
H	3.330458	-0.013568	1.865311
H	4.684368	2.106772	-1.603545
H	4.785069	1.377847	3.277420
H	6.120167	3.499499	-0.188845
H	6.184605	3.146793	2.258639
H	-0.254674	-0.053008	-1.541230
H	0.365723	1.337163	-0.637639
H	-0.580271	1.604650	-2.112225

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	1.452258
O1	C15	1.329221
O2	N7	1.353616
O2	C20	1.415545
O3	C15	1.203776
N4	H40	1.008550
N4	C15	1.370400
N4	C16	1.386522
N5	C16	1.323667
N5	C17	1.327301
N6	C30	1.442793
N6	N9	1.325394
N6	C22	1.337738
N7	C18	1.273904
N8	C22	1.308805
N8	N10	1.332181
N9	N10	1.272850
C11	C13	1.523797
C11	C14	1.523656
C11	C12	1.524050
C12	H33	1.087315
C12	H31	1.090900
C12	H32	1.090455
C13	H35	1.090893
C13	H34	1.087144
C13	H36	1.090545
C14	H39	1.090501
C14	H37	1.089590
C14	H38	1.090543
C16	C21	1.398456
C17	C23	1.383152
C17	C20	1.504071
C18	C19	1.473842
C18	C22	1.474048
C19	C26	1.393382
C19	C25	1.396994
C20	H42	1.090399
C20	H41	1.093110
C21	C24	1.379848
C21	H43	1.076984
C23	H44	1.080993
C23	C24	1.388737
C24	H45	1.082049
C25	H46	1.081502
C25	C27	1.382229
C26	H47	1.081449
C26	C28	1.386955
C27	H48	1.082008
C27	C29	1.389095
C28	H49	1.081751
C28	C29	1.384942
C29	H50	1.081993
C30	H52	1.088149
C30	H51	1.087810
C30	H53	1.085837

Total SCF energy

	Value	Units
Total Energy	-1384.97192403	Eh
Nuclear Repulsion	2837.50379174	Eh
Electronic Energy	-4222.47571577	Eh
One Electron Energy	-7523.59603337	Eh
Two Electron Energy	3301.12031760	Eh
Potential Energy	-2764.26989260	Eh
Kinetic Energy	1379.29796857	Eh
Virial Ratio	2.00411365
Dispersion correction	-0.026235571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.05216	31.46542	-1.58674
y	6.09369	-6.38861	-0.29492
z	13.00234	-10.98851	2.01382
μ [Debye]			6.55971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97192403	Eh
Final Single Point Energy	-1384.99815961
Nuclear Repulsion	2837.50379174	Eh
Dispersion correction	-0.026235571	Eh

Report data

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