picarbutrazox_Z_CONF362_gas

Title:	picarbutrazox_Z_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401043
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_CONF362_gas
O	-6.044622	0.309041	-0.549572
O	1.718591	-0.272914	-0.606116
O	-5.489946	-1.529207	0.651411
N	-3.957386	-0.345410	-0.561164
N	-1.729137	-0.443308	-0.894913
N	3.029384	-0.140014	1.951300
N	2.709992	0.502640	-1.095089
N	4.662976	-1.260449	1.140845
N	3.394646	-1.033767	2.858980
N	4.365362	-1.692075	2.364568
C	-7.454842	0.322849	-0.207615
C	-7.650378	0.506501	1.292944
C	-7.973264	1.547039	-0.952497
C	-8.150850	-0.932459	-0.719935
C	-5.209847	-0.612784	-0.077594
C	-2.770798	-1.015902	-0.306447
C	-0.523837	-0.969846	-0.741101
C	3.751869	0.503362	-0.358297
C	4.892313	1.345338	-0.762197
C	0.587136	-0.257103	-1.458781
C	-2.653939	-2.159134	0.485937
C	3.820766	-0.292000	0.881648
C	-0.294291	-2.106714	0.020015
C	-1.388684	-2.693921	0.636550
C	6.142762	1.207473	-0.162649
C	4.724471	2.311611	-1.758300
C	7.198698	2.019592	-0.549923
C	5.779969	3.117706	-2.138857
C	7.023068	2.976760	-1.534551
C	1.929384	0.760538	2.196097
H	-7.097956	1.374627	1.655610
H	-7.340159	-0.365881	1.862929
H	-8.706984	0.682010	1.498727
H	-7.476846	2.457249	-0.613865
H	-7.818940	1.453283	-2.027953
H	-9.042373	1.664150	-0.776993
H	-7.833113	-1.827718	-0.190747
H	-7.967784	-1.073057	-1.786200
H	-9.227841	-0.827931	-0.583050
H	-3.844872	0.459457	-1.158329
H	0.823163	-0.757188	-2.404938
H	0.278900	0.765998	-1.684088
H	-3.510860	-2.605442	0.961653
H	0.697855	-2.520954	0.128783
H	-1.256427	-3.580767	1.242224
H	6.308675	0.451040	0.591318
H	3.758114	2.431487	-2.227985
H	8.163852	1.896580	-0.077120
H	5.631666	3.864040	-2.908055
H	7.847429	3.611710	-1.831080
H	2.036723	1.644359	1.572820
H	0.981835	0.275575	1.971588
H	1.949979	1.056915	3.241140

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	1.451153
O1	C15	1.330178
O2	N7	1.350353
O2	C20	1.416855
O3	C15	1.204049
N4	H40	1.008502
N4	C15	1.368937
N4	C16	1.386518
N5	C17	1.324254
N5	C16	1.326354
N6	C30	1.442539
N6	C22	1.339231
N6	N9	1.325177
N7	C18	1.276076
N8	C22	1.309349
N8	N10	1.331305
N9	N10	1.272832
C11	C12	1.524349
C11	C13	1.523894
C11	C14	1.524040
C12	H33	1.090672
C12	H31	1.091027
C12	H32	1.087276
C13	H34	1.090681
C13	H36	1.089730
C13	H35	1.090510
C14	H37	1.087421
C14	H39	1.090676
C14	H38	1.090964
C16	C21	1.395890
C17	C23	1.387248
C17	C20	1.502441
C18	C22	1.474724
C18	C19	1.473998
C19	C25	1.393588
C19	C26	1.397883
C20	H42	1.092020
C20	H41	1.095905
C21	C24	1.381865
C21	H43	1.076945
C23	C24	1.386587
C23	H44	1.080638
C24	H45	1.082048
C25	C27	1.387270
C25	H46	1.080826
C26	C28	1.381553
C26	H47	1.081120
C27	H48	1.081756
C27	C29	1.384380
C28	C29	1.389369
C28	H49	1.081977
C29	H50	1.081971
C30	H51	1.086801
C30	H53	1.086452
C30	H52	1.087861

Total SCF energy

	Value	Units
Total Energy	-1384.97125167	Eh
Nuclear Repulsion	2721.70519390	Eh
Electronic Energy	-4106.67644558	Eh
One Electron Energy	-7292.07686070	Eh
Two Electron Energy	3185.40041513	Eh
Potential Energy	-2764.25714165	Eh
Kinetic Energy	1379.28588998	Eh
Virial Ratio	2.00412196
Dispersion correction	-0.024759130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.87917	38.16435	-1.71482
y	10.25911	-8.39940	1.85972
z	-3.00657	2.23645	-0.77012
μ [Debye]			6.72124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97125167	Eh
Final Single Point Energy	-1384.9960108
Nuclear Repulsion	2721.7051939	Eh
Dispersion correction	-0.024759130	Eh

Report data

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