picarbutrazox_E_CONF42_gas

Title:	picarbutrazox_E_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401457
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_CONF42_gas
O	-3.078571	1.050743	0.321087
O	2.366759	-2.096296	-0.861348
O	-3.609410	-0.566870	1.812266
N	-1.718683	-0.645435	0.524898
N	0.052713	-2.023527	0.356944
N	1.752829	-0.116534	-2.966653
N	2.712330	-1.032213	-0.082961
N	0.110432	0.454605	-1.728770
N	0.695078	0.048775	-3.752271
N	-0.273241	0.388768	-3.002911
C	-4.226169	1.895374	0.561728
C	-5.518395	1.178352	0.187357
C	-4.251456	2.390281	2.003851
C	-3.987382	3.066506	-0.384029
C	-2.885472	-0.093798	0.971149
C	-1.108577	-1.806323	0.959897
C	0.779490	-3.073705	0.679273
C	2.259053	0.071874	-0.526625
C	2.620400	1.316478	0.173358
C	2.093790	-3.216672	-0.054351
C	-1.615073	-2.679979	1.926229
C	1.378987	0.128287	-1.709142
C	0.378008	-3.999229	1.629775
C	-0.845913	-3.783716	2.245670
C	1.952592	2.510998	-0.090284
C	3.640988	1.309088	1.127630
C	2.295952	3.670694	0.588358
C	3.978745	2.467988	1.800128
C	3.307635	3.654802	1.533273
C	3.021758	-0.554254	-3.493050
H	-5.741607	0.352743	0.858569
H	-5.468774	0.795728	-0.832990
H	-6.349757	1.882961	0.234672
H	-5.021984	3.155328	2.109274
H	-4.470344	1.595115	2.712118
H	-3.297721	2.845544	2.275435
H	-3.062807	3.590219	-0.138345
H	-4.808232	3.779985	-0.311623
H	-3.920715	2.730778	-1.419316
H	-1.195811	-0.143396	-0.192259
H	2.911581	-3.392075	0.653271
H	2.055810	-4.064841	-0.741394
H	-2.561682	-2.498951	2.407022
H	0.994552	-4.851447	1.884188
H	-1.205808	-4.479776	2.992270
H	1.144556	2.542544	-0.807698
H	4.168885	0.388969	1.336102
H	1.763886	4.588409	0.376608
H	4.772530	2.447533	2.534865
H	3.575545	4.561495	2.059224
H	3.127851	-0.170957	-4.503266
H	3.826393	-0.164932	-2.874749
H	3.074120	-1.640187	-3.503776

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	1.445092
O1	C15	1.330354
O2	C20	1.407480
O2	N7	1.362930
O3	C15	1.206384
N4	C16	1.381707
N4	H40	1.019683
N4	C15	1.365591
N5	C16	1.326395
N5	C17	1.317184
N6	N9	1.327916
N6	C30	1.441830
N6	C22	1.334552
N7	C18	1.273305
N8	N10	1.332282
N8	C22	1.310000
N9	N10	1.270739
C11	C13	1.524891
C11	C14	1.524148
C11	C12	1.524507
C12	H32	1.090858
C12	H33	1.090814
C12	H31	1.087189
C13	H36	1.091161
C13	H34	1.090928
C13	H35	1.087126
C14	H37	1.090630
C14	H39	1.090402
C14	H38	1.089995
C16	C21	1.397716
C17	C23	1.386087
C17	C20	1.511962
C18	C19	1.472952
C18	C22	1.475142
C19	C26	1.397244
C19	C25	1.393683
C20	H41	1.095572
C20	H42	1.092182
C21	C24	1.382709
C21	H43	1.077034
C23	H44	1.082187
C23	C24	1.386995
C24	H45	1.082329
C25	C27	1.386847
C25	H46	1.081018
C26	C28	1.381804
C26	H47	1.081090
C27	H48	1.081727
C27	C29	1.384420
C28	H49	1.081828
C28	C29	1.389290
C29	H50	1.081893
C30	H53	1.087248
C30	H52	1.086879
C30	H51	1.085684

Total SCF energy

	Value	Units
Total Energy	-1384.97083744	Eh
Nuclear Repulsion	2986.71863323	Eh
Electronic Energy	-4371.68947068	Eh
One Electron Energy	-7823.62961866	Eh
Two Electron Energy	3451.94014798	Eh
Potential Energy	-2764.27550551	Eh
Kinetic Energy	1379.30466806	Eh
Virial Ratio	2.00410799
Dispersion correction	-0.027903244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.81680	16.70932	1.89252
y	12.91900	-12.87472	0.04427
z	6.62938	-6.50333	0.12605
μ [Debye]			4.82238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97083744	Eh
Final Single Point Energy	-1384.99874069
Nuclear Repulsion	2986.71863323	Eh
Dispersion correction	-0.027903244	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License