picarbutrazox_E_CONF220_gas

Title:	picarbutrazox_E_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401541
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_CONF220_gas
O	-6.092169	0.576750	0.312510
O	1.571084	-0.509535	-1.686186
O	-5.056842	-0.379216	2.084917
N	-3.948052	0.173951	0.164015
N	-1.853326	-0.079192	-0.634014
N	4.201815	-1.818684	-1.838596
N	2.216392	0.538878	-1.116415
N	4.048511	-1.960303	0.291744
N	4.586635	-3.038646	-1.488098
N	4.490348	-3.109360	-0.221740
C	-7.422057	0.613978	0.887993
C	-8.251770	1.261378	-0.214275
C	-7.934177	-0.794745	1.164795
C	-7.451621	1.483340	2.139871
C	-5.047920	0.078276	0.971376
C	-2.655084	-0.271062	0.401706
C	-0.588857	-0.469405	-0.560454
C	3.368992	0.228687	-0.668358
C	4.211401	1.287872	-0.089150
C	0.194651	-0.232496	-1.824477
C	-2.221322	-0.860998	1.591070
C	3.864347	-1.158615	-0.725747
C	-0.053553	-1.076388	0.562748
C	-0.900966	-1.260472	1.647113
C	3.883832	2.631137	-0.291207
C	5.343366	0.974150	0.660516
C	4.673577	3.631091	0.243324
C	6.130511	1.982576	1.196121
C	5.802262	3.311530	0.988102
C	4.143807	-1.417258	-3.221730
H	-7.891696	2.264659	-0.444757
H	-9.291548	1.343789	0.101320
H	-8.225953	0.670003	-1.130270
H	-7.857574	-1.420836	0.274617
H	-7.398691	-1.278744	1.977915
H	-8.988227	-0.745753	1.441135
H	-6.912652	1.034531	2.970458
H	-8.486824	1.628342	2.451632
H	-7.028163	2.468967	1.940924
H	-4.074428	0.568520	-0.755337
H	-0.163288	-0.908046	-2.604336
H	0.040169	0.792597	-2.171427
H	-2.886488	-1.001966	2.426208
H	0.975975	-1.401020	0.608217
H	-0.525049	-1.725243	2.549091
H	3.009494	2.885791	-0.874017
H	5.604831	-0.057120	0.853317
H	4.410802	4.666962	0.074962
H	7.002357	1.722091	1.781056
H	6.420328	4.096507	1.403161
H	4.202864	-0.334245	-3.287520
H	4.986500	-1.854143	-3.749021
H	3.214579	-1.752084	-3.676561

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	1.331554
O1	C11	1.449541
O2	C20	1.410831
O2	N7	1.356551
O3	C15	1.203890
N4	C15	1.367734
N4	H40	1.008397
N4	C16	1.387912
N5	C17	1.325352
N5	C16	1.323762
N6	C30	1.441377
N6	C22	1.337164
N6	N9	1.326364
N7	C18	1.274935
N8	N10	1.333873
N8	C22	1.308399
N9	N10	1.271980
C11	C14	1.524422
C11	C12	1.523990
C11	C13	1.524266
C12	H31	1.090572
C12	H32	1.089739
C12	H33	1.090613
C13	H36	1.090773
C13	H34	1.090997
C13	H35	1.087274
C14	H38	1.090810
C14	H39	1.091035
C14	H37	1.087103
C16	C21	1.396696
C17	C23	1.384399
C17	C20	1.505910
C18	C19	1.472076
C18	C22	1.474204
C19	C25	1.397315
C19	C26	1.393472
C20	H42	1.093186
C20	H41	1.092093
C21	C24	1.380601
C21	H43	1.076928
C23	H44	1.080454
C23	C24	1.388468
C24	H45	1.082077
C25	C27	1.381785
C25	H46	1.081195
C26	C28	1.386864
C26	H47	1.081228
C27	C29	1.389512
C27	H48	1.081862
C28	H49	1.081719
C28	C29	1.384608
C29	H50	1.081882
C30	H53	1.087403
C30	H51	1.086615
C30	H52	1.085834

Total SCF energy

	Value	Units
Total Energy	-1384.97245499	Eh
Nuclear Repulsion	2734.07492464	Eh
Electronic Energy	-4119.04737962	Eh
One Electron Energy	-7317.21916465	Eh
Two Electron Energy	3198.17178503	Eh
Potential Energy	-2764.26180673	Eh
Kinetic Energy	1379.28935174	Eh
Virial Ratio	2.00412031
Dispersion correction	-0.024788611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.83640	36.14713	-0.68927
y	11.09759	-9.42430	1.67328
z	1.79490	-3.27042	-1.47551
μ [Debye]			5.93504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97245499	Eh
Final Single Point Energy	-1384.9972436
Nuclear Repulsion	2734.07492464	Eh
Dispersion correction	-0.024788611	Eh

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