picarbutrazox_E_CONF338_gas

Title:	picarbutrazox_E_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401482
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_CONF338_gas
O	-6.217158	0.350343	-0.497286
O	1.678911	-0.081330	-0.481024
O	-5.612203	-1.475883	0.697238
N	-4.099854	-0.200193	-0.445518
N	-1.854913	-0.160637	-0.663886
N	3.387180	-0.527634	1.813439
N	2.656968	0.713154	-0.967039
N	4.734289	-1.592052	0.534892
N	3.788826	-1.610449	2.463923
N	4.587143	-2.233454	1.692473
C	-7.632308	0.305758	-0.178028
C	-8.190962	1.503256	-0.936800
C	-8.270784	-0.979338	-0.691954
C	-7.855576	0.489054	1.318743
C	-5.353212	-0.535557	-0.008706
C	-2.888675	-0.804633	-0.143263
C	-0.628346	-0.618929	-0.458259
C	3.794594	0.500100	-0.430536
C	4.934424	1.329611	-0.861145
C	0.448317	0.191538	-1.121864
C	-2.745009	-1.959766	0.629167
C	3.975816	-0.527969	0.610551
C	-0.369794	-1.758799	0.286590
C	-1.460345	-2.422743	0.831823
C	6.237350	1.027322	-0.471218
C	4.713874	2.450072	-1.667335
C	7.293901	1.830470	-0.875495
C	5.770073	3.245739	-2.066573
C	7.066354	2.940947	-1.669946
C	2.451804	0.394877	2.408302
H	-7.736401	2.435155	-0.598571
H	-9.266015	1.577525	-0.774758
H	-8.020114	1.408868	-2.009672
H	-8.067738	-1.118843	-1.754629
H	-7.926534	-1.858399	-0.152904
H	-9.352832	-0.915330	-0.570907
H	-7.352165	1.386311	1.681909
H	-7.508878	-0.363144	1.898184
H	-8.922099	0.611898	1.510955
H	-4.006633	0.622721	-1.021159
H	0.510325	-0.064299	-2.185373
H	0.199173	1.253329	-1.050559
H	-3.596945	-2.467151	1.049095
H	0.635245	-2.126327	0.433016
H	-1.306433	-3.316706	1.421798
H	6.441259	0.152761	0.130196
H	3.707255	2.696500	-1.975025
H	8.300006	1.579240	-0.567701
H	5.582205	4.111150	-2.688157
H	7.892142	3.566590	-1.981690
H	2.554514	1.369168	1.938469
H	1.431313	0.041025	2.280386
H	2.677516	0.484394	3.466749

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	1.451400
O1	C15	1.330388
O2	C20	1.414035
O2	N7	1.350559
O3	C15	1.204013
N4	H40	1.008583
N4	C15	1.369007
N4	C16	1.386961
N5	C17	1.325436
N5	C16	1.324554
N6	C22	1.339191
N6	N9	1.325495
N6	C30	1.442157
N7	C18	1.275704
N8	C22	1.308923
N8	N10	1.331556
N9	N10	1.273020
C11	C14	1.524392
C11	C12	1.523755
C11	C13	1.524219
C12	H31	1.090624
C12	H32	1.089730
C12	H33	1.090483
C13	H35	1.087121
C13	H36	1.090677
C13	H34	1.090856
C14	H38	1.087287
C14	H39	1.090645
C14	H37	1.091046
C16	C21	1.397004
C17	C23	1.385984
C17	C20	1.502142
C18	C19	1.474017
C18	C22	1.474323
C19	C25	1.393211
C19	C26	1.397862
C20	H42	1.092958
C20	H41	1.095604
C21	C24	1.380499
C21	H43	1.076835
C23	C24	1.388309
C23	H44	1.080102
C24	H45	1.082095
C25	C27	1.387367
C25	H46	1.080803
C26	C28	1.381316
C26	H47	1.081056
C27	H48	1.081712
C27	C29	1.384229
C28	C29	1.389444
C28	H49	1.081941
C29	H50	1.081915
C30	H53	1.085942
C30	H52	1.087647
C30	H51	1.086524

Total SCF energy

	Value	Units
Total Energy	-1384.97179156	Eh
Nuclear Repulsion	2709.97962424	Eh
Electronic Energy	-4094.95141579	Eh
One Electron Energy	-7268.57818325	Eh
Two Electron Energy	3173.62676745	Eh
Potential Energy	-2764.25297042	Eh
Kinetic Energy	1379.28117886	Eh
Virial Ratio	2.00412578
Dispersion correction	-0.024742230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.25309	38.68709	-1.56600
y	10.72849	-8.62589	2.10260
z	-0.87635	0.63914	-0.23721
μ [Debye]			6.69104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97179156	Eh
Final Single Point Energy	-1384.99653379
Nuclear Repulsion	2709.97962424	Eh
Dispersion correction	-0.024742230	Eh

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