picarbutrazox_E_CONF212_gas

Title:	picarbutrazox_E_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401547
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_CONF212_gas
O	-4.762717	1.669595	-1.352927
O	2.379525	0.984012	1.368152
O	-3.422031	1.624392	-3.177484
N	-2.598185	1.778741	-1.051914
N	-0.549986	1.919343	-0.112560
N	0.261144	-2.556784	1.799604
N	1.674108	-0.159565	1.481549
N	2.100035	-3.659469	1.781797
N	-0.030430	-3.844452	1.934314
N	1.070415	-4.484785	1.924176
C	-6.027246	1.601378	-2.063433
C	-6.217423	2.827137	-2.948924
C	-6.139185	0.305321	-2.857388
C	-7.051892	1.610930	-0.936206
C	-3.594217	1.684649	-1.987353
C	-1.226514	1.825252	-1.251169
C	0.772389	1.975197	-0.145076
C	2.374960	-1.223495	1.539902
C	3.847758	-1.315455	1.444684
C	1.477983	2.062298	1.182119
C	-0.600963	1.771001	-2.497258
C	1.598347	-2.449976	1.704703
C	1.492251	1.935325	-1.330334
C	0.780173	1.829146	-2.513627
C	4.575880	-1.991609	2.418731
C	4.519569	-0.724388	0.377294
C	5.957446	-2.056361	2.337319
C	5.898923	-0.804814	0.290685
C	6.621430	-1.463873	1.274518
C	-0.798124	-1.574199	1.778120
H	-5.526873	2.844636	-3.788490
H	-6.093521	3.746745	-2.375275
H	-7.230996	2.826334	-3.350898
H	-5.954733	-0.560935	-2.220592
H	-7.152090	0.212590	-3.250470
H	-5.451347	0.271746	-3.698382
H	-6.976181	2.519762	-0.338128
H	-6.923143	0.753973	-0.274115
H	-8.059123	1.565749	-1.349569
H	-2.867055	1.836843	-0.081636
H	2.101468	2.956271	1.237277
H	0.739627	2.098391	1.986523
H	-1.168521	1.687857	-3.408684
H	2.572582	1.988466	-1.325710
H	1.300723	1.793600	-3.461634
H	4.064934	-2.473405	3.240409
H	3.963579	-0.215679	-0.398538
H	6.514292	-2.580189	3.102537
H	6.411137	-0.351522	-0.547573
H	7.699892	-1.521512	1.208374
H	-0.694496	-0.880349	2.608023
H	-0.780602	-1.003810	0.853792
H	-1.734293	-2.116778	1.864856

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	1.329705
O1	C11	1.452070
O2	N7	1.348421
O2	C20	1.417775
O3	C15	1.204031
N4	C15	1.369664
N4	C16	1.386848
N4	H40	1.008517
N5	C16	1.327770
N5	C17	1.323953
N6	N9	1.327121
N6	C22	1.344814
N6	C30	1.444986
N7	C18	1.275361
N8	N10	1.327229
N8	C22	1.311681
N9	N10	1.273573
C11	C13	1.524027
C11	C14	1.523362
C11	C12	1.524056
C12	H31	1.087215
C12	H32	1.090919
C12	H33	1.090373
C13	H34	1.090840
C13	H35	1.090454
C13	H36	1.086977
C14	H39	1.089690
C14	H38	1.090558
C14	H37	1.090598
C16	C21	1.395348
C17	C20	1.505621
C17	C23	1.387309
C18	C19	1.478735
C18	C22	1.461007
C19	C26	1.392843
C19	C25	1.391443
C20	H42	1.092492
C20	H41	1.091313
C21	H43	1.076909
C21	C24	1.382456
C23	H44	1.081647
C23	C24	1.385103
C24	H45	1.082106
C25	C27	1.385477
C25	H46	1.080901
C26	H47	1.081584
C26	C28	1.384409
C27	H48	1.081680
C27	C29	1.386168
C28	C29	1.387192
C28	H49	1.081903
C29	H50	1.082025
C30	H51	1.086695
C30	H52	1.086293
C30	H53	1.085508

Total SCF energy

	Value	Units
Total Energy	-1384.97062354	Eh
Nuclear Repulsion	2802.44809162	Eh
Electronic Energy	-4187.41871516	Eh
One Electron Energy	-7453.80966247	Eh
Two Electron Energy	3266.39094730	Eh
Potential Energy	-2764.27150414	Eh
Kinetic Energy	1379.30088060	Eh
Virial Ratio	2.00411059
Dispersion correction	-0.025603408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.48618	28.76884	-0.71734
y	14.46336	-12.12466	2.33871
z	-12.60032	12.31593	-0.28439
μ [Debye]			6.25974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97062354	Eh
Final Single Point Energy	-1384.99622695
Nuclear Repulsion	2802.44809162	Eh
Dispersion correction	-0.025603408	Eh

Report data

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