pefurazoate_CONF785_gas

Title:	pefurazoate_CONF785_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211116
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF785_gas
O	0.288743	-0.805948	0.909910
O	-2.062061	-0.704141	-1.568737
O	-0.858678	-0.401239	2.789151
O	0.528409	0.899015	-2.065088
N	-0.361052	1.623987	-0.095927
N	1.961241	1.619787	-0.461755
N	3.672845	2.744702	0.358768
C	-0.247325	1.441744	1.348238
C	-1.193617	2.331615	2.147324
C	-1.703280	1.532097	-0.669505
C	-0.353282	-0.027385	1.768709
C	0.664611	1.327203	-0.950706
C	-1.012995	3.811676	1.847313
C	-2.341069	0.190008	-0.600027
C	0.437082	-2.193291	1.236979
C	1.462640	-2.784888	0.292759
C	-3.205082	-0.357033	0.292085
C	1.012545	-2.893795	-1.167622
C	3.085818	0.884642	-0.749623
C	2.388297	2.741314	0.196581
C	-3.466844	-1.682314	-0.162698
C	-2.745951	-1.827189	-1.299271
C	4.120511	1.586285	-0.217357
C	0.011639	-3.986537	-1.374357
C	0.132155	-4.973782	-2.252407
H	0.766004	1.727324	1.642531
H	-2.233468	2.033180	1.998706
H	-0.995052	2.147412	3.202944
H	-1.652132	1.872133	-1.702835
H	-2.341915	2.240115	-0.142162
H	-1.199853	4.054360	0.800608
H	-1.696654	4.409584	2.448657
H	-0.001402	4.144680	2.085925
H	-0.535942	-2.684792	1.157609
H	0.769885	-2.291175	2.272420
H	1.722670	-3.779507	0.664812
H	2.377030	-2.189011	0.359792
H	-3.606674	0.120612	1.170930
H	1.883981	-3.082942	-1.798668
H	0.596707	-1.938052	-1.500037
H	3.036276	-0.044072	-1.290380
H	1.709619	3.527748	0.490004
H	-4.111191	-2.416581	0.290610
H	-2.630764	-2.638125	-1.999397
H	5.166445	1.325414	-0.219260
H	-0.872693	-3.959927	-0.743036
H	-0.622607	-5.742112	-2.351687
H	0.990763	-5.051622	-2.908766

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	1.433073
O1	C11	1.325101
O2	C14	1.347497
O2	C22	1.342220
O3	C11	1.198538
O4	C12	1.201559
N5	C10	1.462536
N5	C8	1.460054
N5	C12	1.367740
N6	C12	1.416308
N6	C19	1.374038
N6	C20	1.368797
N7	C23	1.369034
N7	C20	1.294751
C8	C11	1.531784
C8	C9	1.525083
C8	H26	1.093161
C9	C13	1.520925
C9	H27	1.091989
C9	H28	1.089813
C10	C14	1.487550
C10	H30	1.089603
C10	H29	1.089042
C13	H33	1.091397
C13	H31	1.090597
C13	H32	1.089265
C14	C17	1.357069
C15	C16	1.514367
C15	H34	1.093000
C15	H35	1.092006
C16	C18	1.532044
C16	H37	1.093468
C16	H36	1.093301
C17	C21	1.425383
C17	H38	1.077863
C18	C24	1.496208
C18	H40	1.094014
C18	H39	1.092427
C19	C23	1.358749
C19	H41	1.075817
C20	H42	1.079435
C21	C22	1.353689
C21	H43	1.076949
C22	H44	1.077526
C23	H45	1.077977
C24	C25	1.326706
C24	H46	1.086884
C25	H48	1.083547
C25	H47	1.081598

Total SCF energy

	Value	Units
Total Energy	-1164.99488315	Eh
Nuclear Repulsion	2413.39217319	Eh
Electronic Energy	-3578.38705633	Eh
One Electron Energy	-6382.84558704	Eh
Two Electron Energy	2804.45853071	Eh
Potential Energy	-2325.07357694	Eh
Kinetic Energy	1160.07869379	Eh
Virial Ratio	2.00423781
Dispersion correction	-0.030880024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34388	2.36829	-0.97559
y	-7.73924	7.26660	-0.47264
z	3.78332	-3.43108	0.35224
μ [Debye]			2.89725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99488315	Eh
Final Single Point Energy	-1165.02576317
Nuclear Repulsion	2413.39217319	Eh
Dispersion correction	-0.030880024	Eh

Report data

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