picarbutrazox_Z_CONF38_gas

Title:	picarbutrazox_Z_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401039
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_Z_CONF38_gas
O	-3.180600	0.941892	-0.438611
O	2.393444	-1.800032	1.256146
O	-3.750007	-1.029044	-1.392597
N	-1.751072	-0.711235	-0.327899
N	0.035816	-2.008030	0.127633
N	1.884575	0.732980	2.740586
N	2.751008	-0.996441	0.214513
N	0.212429	0.947046	1.431283
N	0.852506	1.141386	3.469886
N	-0.133407	1.265704	2.678213
C	-4.414192	1.637385	-0.734095
C	-4.171641	3.024053	-0.149846
C	-4.641011	1.739982	-2.238686
C	-5.594243	0.978600	-0.028260
C	-2.980909	-0.327849	-0.782255
C	-1.152316	-1.950626	-0.460531
C	0.744980	-3.117218	0.074600
C	2.332586	0.198583	0.346192
C	2.736065	1.199113	-0.656517
C	2.080222	-3.087552	0.783299
C	-1.698139	-3.047419	-1.133928
C	1.476099	0.605136	1.476582
C	0.306007	-4.259095	-0.577172
C	-0.941743	-4.203897	-1.179360
C	2.039765	2.397903	-0.798657
C	3.830892	0.948387	-1.486859
C	2.431762	3.325784	-1.751314
C	4.217702	1.877834	-2.433725
C	3.520776	3.071676	-2.568601
C	3.167132	0.449720	3.336170
H	-5.047285	3.653865	-0.306028
H	-3.318468	3.509758	-0.624966
H	-3.978281	2.973175	0.922034
H	-5.485295	2.403065	-2.430932
H	-3.768730	2.166883	-2.735872
H	-4.861541	0.776799	-2.691283
H	-5.404336	0.884876	1.041790
H	-5.819232	-0.006149	-0.429842
H	-6.481338	1.600838	-0.151455
H	-1.195082	-0.032056	0.190846
H	2.050948	-3.722985	1.671171
H	2.873392	-3.461780	0.126950
H	-2.665947	-2.994066	-1.602626
H	0.911564	-5.155301	-0.613856
H	-1.333168	-5.070085	-1.697034
H	1.175726	2.605334	-0.182567
H	4.380211	0.023327	-1.379452
H	1.878342	4.249624	-1.853502
H	5.070336	1.673409	-3.067518
H	3.827862	3.799759	-3.307577
H	3.265955	1.047989	4.236543
H	3.246231	-0.605930	3.584735
H	3.960113	0.713654	2.640626

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	1.446641
O1	C15	1.330492
O2	C20	1.406912
O2	N7	1.363308
O3	C15	1.206525
N4	C15	1.365988
N4	H40	1.019561
N4	C16	1.382820
N5	C16	1.326985
N5	C17	1.317583
N6	N9	1.328097
N6	C30	1.442189
N6	C22	1.334505
N7	C18	1.272988
N8	N10	1.332659
N8	C22	1.309892
N9	N10	1.270522
C11	C13	1.525047
C11	C12	1.524148
C11	C14	1.524704
C12	H33	1.090368
C12	H32	1.090666
C12	H31	1.089866
C13	H34	1.090620
C13	H35	1.091014
C13	H36	1.086830
C14	H39	1.090548
C14	H38	1.087023
C14	H37	1.090805
C16	C21	1.397978
C17	C23	1.386141
C17	C20	1.511954
C18	C22	1.475343
C18	C19	1.472848
C19	C26	1.396774
C19	C25	1.393605
C20	H41	1.092222
C20	H42	1.095427
C21	C24	1.382621
C21	H43	1.076651
C23	H44	1.082234
C23	C24	1.386563
C24	H45	1.082350
C25	H46	1.081276
C25	C27	1.386427
C26	C28	1.382045
C26	H47	1.081214
C27	H48	1.081756
C27	C29	1.385092
C28	H49	1.081882
C28	C29	1.388941
C29	H50	1.081893
C30	H53	1.087318
C30	H52	1.087400
C30	H51	1.085524

Total SCF energy

	Value	Units
Total Energy	-1384.97113681	Eh
Nuclear Repulsion	2974.80477246	Eh
Electronic Energy	-4359.77590927	Eh
One Electron Energy	-7799.81757667	Eh
Two Electron Energy	3440.04166740	Eh
Potential Energy	-2764.26787618	Eh
Kinetic Energy	1379.29673937	Eh
Virial Ratio	2.00411398
Dispersion correction	-0.027682791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.94327	17.82040	1.87713
y	10.13163	-10.14954	-0.01791
z	-7.81923	7.67968	-0.13955
μ [Debye]			4.78468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97113681	Eh
Final Single Point Energy	-1384.9988196
Nuclear Repulsion	2974.80477246	Eh
Dispersion correction	-0.027682791	Eh

Report data

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