picarbutrazox_E_CONF318_gas

Title:	picarbutrazox_E_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401495
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_CONF318_gas
O	-5.428826	2.188658	-1.290881
O	1.242651	-0.408485	2.247361
O	-3.673552	2.876281	-2.546264
N	-3.413314	1.630262	-0.649018
N	-1.667577	0.896436	0.578419
N	1.998904	-3.405448	-0.543480
N	1.433901	-1.454675	1.413341
N	3.976937	-3.615823	0.257371
N	2.594867	-4.404351	-1.180717
N	3.768047	-4.515702	-0.695581
C	-6.469011	2.829718	-2.074303
C	-6.292786	4.343994	-2.079468
C	-6.514957	2.258887	-3.486472
C	-7.740133	2.459571	-1.319912
C	-4.139388	2.296596	-1.599440
C	-2.035358	1.542671	-0.518518
C	-0.379091	0.752439	0.849888
C	2.652446	-1.813542	1.286629
C	3.824589	-1.216924	1.960596
C	-0.089723	0.041288	2.145291
C	-1.114277	2.064259	-1.429665
C	2.869582	-2.920141	0.358056
C	0.619996	1.249207	0.027737
C	0.224395	1.905473	-1.129118
C	4.930311	-0.830574	1.207713
C	3.838573	-1.024133	3.339930
C	6.021946	-0.238698	1.821013
C	4.939193	-0.449178	3.952078
C	6.029496	-0.048157	3.194142
C	0.649022	-3.023928	-0.890700
H	-6.199860	4.729304	-1.062863
H	-7.174212	4.806576	-2.525028
H	-5.424691	4.660791	-2.652048
H	-7.395655	2.644535	-4.001439
H	-5.640350	2.530839	-4.072286
H	-6.597034	1.171277	-3.465618
H	-7.722361	2.843733	-0.299384
H	-7.876558	1.378491	-1.276163
H	-8.608022	2.886196	-1.822193
H	-3.917423	1.194438	0.108083
H	-0.224031	0.729554	2.982511
H	-0.796011	-0.783511	2.274178
H	-1.432165	2.573606	-2.323618
H	1.665619	1.141388	0.277379
H	0.969571	2.303853	-1.805288
H	4.942860	-0.994199	0.138775
H	2.996840	-1.336165	3.941929
H	6.872411	0.063372	1.224838
H	4.944394	-0.313757	5.025305
H	6.886298	0.405961	3.674087
H	0.380119	-3.578584	-1.784304
H	-0.039153	-3.264137	-0.084927
H	0.593050	-1.956308	-1.086185

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	1.330229
O1	C11	1.451445
O2	N7	1.351547
O2	C20	1.409941
O3	C15	1.203957
N4	C15	1.369119
N4	C16	1.386890
N4	H40	1.008598
N5	C16	1.325199
N5	C17	1.324623
N6	N9	1.326292
N6	C30	1.445095
N6	C22	1.344013
N7	C18	1.276594
N8	C22	1.311620
N8	N10	1.327228
N9	N10	1.274405
C11	C12	1.524504
C11	C14	1.523767
C11	C13	1.523870
C12	H31	1.091139
C12	H33	1.087105
C12	H32	1.090604
C13	H36	1.090902
C13	H34	1.090662
C13	H35	1.087232
C14	H37	1.090584
C14	H39	1.089737
C14	H38	1.090532
C16	C21	1.396651
C17	C20	1.505835
C17	C23	1.385960
C18	C22	1.460807
C18	C19	1.477871
C19	C26	1.392812
C19	C25	1.392379
C20	H41	1.092102
C20	H42	1.093503
C21	H43	1.076865
C21	C24	1.381153
C23	H44	1.080404
C23	C24	1.387623
C24	H45	1.082220
C25	H46	1.081462
C25	C27	1.384962
C26	H47	1.080871
C26	C28	1.384436
C27	C29	1.386307
C27	H48	1.081648
C28	H49	1.081750
C28	C29	1.387100
C29	H50	1.081980
C30	H52	1.086534
C30	H53	1.086812
C30	H51	1.085578

Total SCF energy

	Value	Units
Total Energy	-1384.97272165	Eh
Nuclear Repulsion	2753.17145666	Eh
Electronic Energy	-4138.14417831	Eh
One Electron Energy	-7355.14957801	Eh
Two Electron Energy	3217.00539970	Eh
Potential Energy	-2764.26601649	Eh
Kinetic Energy	1379.29329484	Eh
Virial Ratio	2.00411764
Dispersion correction	-0.025145617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.34516	33.39343	-1.95173
y	21.68872	-19.89183	1.79689
z	-9.26555	9.85424	0.58868
μ [Debye]			6.90723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97272165	Eh
Final Single Point Energy	-1384.99786727
Nuclear Repulsion	2753.17145666	Eh
Dispersion correction	-0.025145617	Eh

Report data

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