SP_ts6-10bbeckm

Title:	SP_ts6-10bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337605
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C10H16NO4
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

31
SP_ts6-10bbeckm
C	1.208220	0.841245	-0.396648
N	2.228766	1.080021	0.240765
C	1.934380	1.101677	-1.892195
H	1.174199	1.744065	-2.344434
H	2.876860	1.641217	-1.776071
O	1.865286	0.848083	2.241506
H	2.407571	0.048532	2.446929
H	2.349877	1.609451	2.581724
O	3.255196	-1.403941	2.741425
H	4.210055	-1.471601	2.834274
H	2.873696	-2.083449	3.305660
C	-0.184743	0.472099	-0.325897
C	-0.847675	0.489256	0.912850
C	-0.896216	0.108764	-1.489215
C	-2.191611	0.167190	0.993083
H	-0.305589	0.762980	1.808974
C	-2.229258	-0.220138	-1.409331
H	-0.400060	0.050930	-2.451345
C	-2.894613	-0.189568	-0.169167
H	-2.683576	0.198345	1.956870
H	-2.788993	-0.509864	-2.290936
O	-4.185834	-0.515549	-0.201282
C	-4.944915	-0.510262	1.004178
H	-4.960521	0.488858	1.450601
H	-5.954206	-0.795322	0.714378
H	-4.548179	-1.240008	1.717163
O	2.025689	-0.085244	-2.526358
C	3.258927	-0.788920	-2.350668
H	3.421300	-1.007602	-1.289841
H	3.159995	-1.716563	-2.910134
H	4.090454	-0.197315	-2.745796

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.226712
C1	C3	1.682794
C1	C12	1.442782
C3	H4	1.093187
C3	O27	1.348807
C3	H5	1.092180
O6	H8	0.964499
O6	H7	0.987701
O9	H10	0.961746
O9	H11	0.962099
C12	C13	1.405086
C12	C14	1.411210
C13	C15	1.384315
C13	H16	1.082506
C14	H18	1.084071
C14	C17	1.375340
C15	H20	1.082537
C15	C19	1.404391
C17	C19	1.407707
C17	H21	1.083731
C19	O22	1.332121
O22	C23	1.424558
C23	H26	1.094658
C23	H25	1.088077
C23	H24	1.094430
O27	C28	1.430700
C28	H29	1.095235
C28	H31	1.094331
C28	H30	1.087801

Total SCF energy

	Value	Units
Total Energy	-746.07972720357964	Eh
Nuclear Repulsion	993.38932006302650	Eh
Electronic Energy	-1739.46904011268794	Eh
One Electron Energy	-2972.95834324647421	Eh
Two Electron Energy	1233.48930313378628	Eh
Potential Energy	-1488.75621196840098	Eh
Kinetic Energy	742.67648476482134	Eh
Virial Ratio	2.00458240230918
Dispersion correction	-0.011228590	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.0797272	Eh
Final Single Point Energy	-746.09095579
Nuclear Repulsion	993.38932006	Eh
Dispersion correction	-0.011228590	Eh

Report data

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