picarbutrazox_E_CONF164_gas

Title:	picarbutrazox_E_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401560
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_CONF164_gas
O	-4.618213	0.728497	-2.769834
O	2.776038	-0.462645	-0.556070
O	-4.034892	2.485725	-1.465648
N	-2.530853	0.904791	-2.140178
N	-0.328423	0.528373	-1.828642
N	0.376525	-1.699121	2.582629
N	1.992827	-0.955738	0.425088
N	2.102865	-2.423628	3.627457
N	-0.035807	-2.292136	3.695498
N	0.998920	-2.720073	4.302537
C	-6.022300	1.073585	-2.908084
C	-6.182871	2.403601	-3.634128
C	-6.569000	-0.058888	-3.768530
C	-6.718856	1.079260	-1.552664
C	-3.773119	1.476287	-2.067639
C	-1.346656	1.338627	-1.565467
C	0.871072	0.811576	-1.348575
C	2.598928	-1.270773	1.500987
C	4.048547	-1.148822	1.766571
C	1.962229	-0.173227	-1.678054
C	-1.212790	2.484924	-0.781167
C	1.717507	-1.788061	2.547222
C	1.119129	1.935910	-0.573909
C	0.049622	2.769811	-0.292840
C	4.779957	-2.253348	2.193718
C	4.695914	0.070883	1.586790
C	6.141859	-2.140085	2.421672
C	6.054196	0.183353	1.829913
C	6.781651	-0.923668	2.241370
C	-0.581206	-1.083494	1.690618
H	-5.642870	2.398665	-4.582177
H	-5.835873	3.245501	-3.039899
H	-7.237620	2.565974	-3.859016
H	-6.070333	-0.098507	-4.737535
H	-6.444015	-1.025692	-3.279722
H	-7.633638	0.090438	-3.946273
H	-7.794452	1.179374	-1.703059
H	-6.393539	1.900960	-0.919832
H	-6.549300	0.141212	-1.021968
H	-2.431309	0.057310	-2.678053
H	1.511730	-1.082735	-2.083411
H	2.648244	0.232122	-2.424408
H	-2.053404	3.122912	-0.566902
H	2.110384	2.149391	-0.198698
H	0.194587	3.654381	0.313586
H	4.284835	-3.199861	2.356774
H	4.137979	0.941819	1.270994
H	6.701457	-3.005526	2.750019
H	6.545595	1.137758	1.695910
H	7.843953	-0.835862	2.427137
H	-0.622765	-1.609137	0.741164
H	-1.547858	-1.126438	2.182601
H	-0.313081	-0.047640	1.497540

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	1.452467
O1	C15	1.329079
O2	C20	1.415943
O2	N7	1.348789
O3	C15	1.204111
N4	H40	1.008684
N4	C16	1.385940
N4	C15	1.369341
N5	C16	1.327619
N5	C17	1.322670
N6	N9	1.326711
N6	C22	1.344395
N6	C30	1.446350
N7	C18	1.274427
N8	C22	1.311241
N8	N10	1.327519
N9	N10	1.273690
C11	C12	1.523767
C11	C14	1.523938
C11	C13	1.523727
C12	H32	1.087341
C12	H33	1.090612
C12	H31	1.091065
C13	H34	1.090509
C13	H36	1.089654
C13	H35	1.090534
C14	H38	1.086968
C14	H37	1.090664
C14	H39	1.091019
C16	C21	1.395365
C17	C20	1.506326
C17	C23	1.387720
C18	C19	1.478784
C18	C22	1.462565
C19	C25	1.391903
C19	C26	1.392511
C20	H42	1.091773
C20	H41	1.092917
C21	H43	1.076833
C21	C24	1.383224
C23	H44	1.081177
C23	C24	1.385004
C24	H45	1.082234
C25	H46	1.080565
C25	C27	1.385485
C26	C28	1.384445
C26	H47	1.081456
C27	H48	1.081642
C27	C29	1.386186
C28	H49	1.081813
C28	C29	1.387077
C29	H50	1.081991
C30	H53	1.087273
C30	H52	1.085499
C30	H51	1.086044

Total SCF energy

	Value	Units
Total Energy	-1384.97073651	Eh
Nuclear Repulsion	2798.37913184	Eh
Electronic Energy	-4183.34986835	Eh
One Electron Energy	-7445.53279756	Eh
Two Electron Energy	3262.18292922	Eh
Potential Energy	-2764.27753190	Eh
Kinetic Energy	1379.30679539	Eh
Virial Ratio	2.00410637
Dispersion correction	-0.026271610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.42229	28.96571	-0.45658
y	10.58177	-9.48882	1.09295
z	-19.86365	17.60296	-2.26069
μ [Debye]			6.48717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97073651	Eh
Final Single Point Energy	-1384.99700812
Nuclear Repulsion	2798.37913184	Eh
Dispersion correction	-0.026271610	Eh

Report data

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