picarbutrazox_E_CONF245_gas

Title:	picarbutrazox_E_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401527
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_CONF245_gas
O	-2.527823	2.237726	0.350464
O	3.302065	-0.436057	-0.227146
O	-2.669528	2.207357	-1.909686
N	-0.755569	1.653522	-0.792661
N	1.272108	0.857164	-1.348801
N	0.978615	-3.908690	-0.186496
N	2.606290	-1.602641	-0.217493
N	0.282052	-3.376550	1.769586
N	0.199032	-4.888224	0.251460
N	-0.206516	-4.557734	1.413120
C	-3.886662	2.680567	0.599439
C	-4.123435	4.066242	0.009915
C	-4.896636	1.662509	0.081441
C	-3.951540	2.745333	2.120757
C	-2.059771	2.053336	-0.882467
C	0.103394	1.273048	-1.811171
C	2.197713	0.429368	-2.187468
C	1.762130	-1.702795	0.733940
C	1.431422	-0.675221	1.742207
C	3.493950	-0.023015	-1.557013
C	-0.194791	1.304336	-3.175860
C	1.026899	-2.966628	0.770521
C	2.003230	0.400260	-3.559381
C	0.785325	0.858301	-4.042779
C	0.096333	-0.321191	1.927297
C	2.415841	-0.022974	2.476351
C	-0.245366	0.690464	2.809189
C	2.069001	0.972439	3.376494
C	0.742045	1.339041	3.537303
C	1.576314	-3.990118	-1.499024
H	-5.093147	4.438249	0.342791
H	-4.124766	4.060202	-1.077203
H	-3.365785	4.771612	0.354097
H	-4.682694	0.666310	0.472055
H	-5.894489	1.940265	0.423122
H	-4.917407	1.612929	-1.004519
H	-3.214771	3.443078	2.520829
H	-3.775840	1.765333	2.567209
H	-4.938246	3.081522	2.438396
H	-0.350285	1.555292	0.128998
H	3.957131	-0.816165	-2.154588
H	4.197041	0.810806	-1.500488
H	-1.147173	1.653508	-3.538426
H	2.770859	0.031705	-4.226886
H	0.590787	0.860676	-5.107383
H	-0.681929	-0.832378	1.376890
H	3.454812	-0.296244	2.359440
H	-1.284398	0.965496	2.931016
H	2.841570	1.466968	3.949958
H	0.476158	2.123931	4.232976
H	1.319879	-3.113714	-2.088601
H	2.658192	-4.055505	-1.425263
H	1.181696	-4.883190	-1.973611

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	1.331612
O1	C11	1.450703
O2	C20	1.405692
O2	N7	1.358350
O3	C15	1.204452
N4	H40	1.011612
N4	C16	1.385619
N4	C15	1.367062
N5	C17	1.320271
N5	C16	1.323872
N6	N9	1.326289
N6	C22	1.343761
N6	C30	1.444508
N7	C18	1.275877
N8	C22	1.311855
N8	N10	1.327013
N9	N10	1.274028
C11	C14	1.524078
C11	C12	1.524367
C11	C13	1.524733
C12	H33	1.090890
C12	H31	1.090659
C12	H32	1.087136
C13	H36	1.087290
C13	H34	1.091221
C13	H35	1.090690
C14	H38	1.091142
C14	H37	1.090749
C14	H39	1.089728
C16	C21	1.397236
C17	C20	1.510746
C17	C23	1.385935
C18	C19	1.477118
C18	C22	1.462592
C19	C26	1.390494
C19	C25	1.393577
C20	H42	1.092149
C20	H41	1.095773
C21	H43	1.077222
C21	C24	1.382434
C23	C24	1.388081
C23	H44	1.081966
C24	H45	1.082235
C25	C27	1.384896
C25	H46	1.081643
C26	C28	1.386147
C26	H47	1.080650
C27	H48	1.081699
C27	C29	1.387726
C28	H49	1.081796
C28	C29	1.386026
C29	H50	1.081993
C30	H52	1.086359
C30	H51	1.086942
C30	H53	1.085603

Total SCF energy

	Value	Units
Total Energy	-1384.96634900	Eh
Nuclear Repulsion	2990.05633715	Eh
Electronic Energy	-4375.02268615	Eh
One Electron Energy	-7829.31733240	Eh
Two Electron Energy	3454.29464626	Eh
Potential Energy	-2764.26511747	Eh
Kinetic Energy	1379.29876847	Eh
Virial Ratio	2.00410903
Dispersion correction	-0.029612835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.57910	20.35643	0.77733
y	20.26221	-18.68050	1.58171
z	-0.10125	-0.99493	-1.09618
μ [Debye]			5.27548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.966349	Eh
Final Single Point Energy	-1384.99596184
Nuclear Repulsion	2990.05633715	Eh
Dispersion correction	-0.029612835	Eh

Report data

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