propamocarb_CONF110_gas

Title:	propamocarb_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398046
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF110_gas
O	-1.685856	-0.676619	-0.180604
O	-1.356022	1.553799	-0.016865
N	3.137619	-0.790978	0.057361
N	0.157860	0.063540	0.788626
C	2.066587	1.454743	0.007426
C	2.620403	0.273827	-0.781040
C	1.158181	1.032308	1.159655
C	4.307718	-0.392204	0.804632
C	3.396663	-1.988409	-0.707299
C	-2.962368	-0.473590	-0.774118
C	-4.056849	-0.249120	0.253874
C	-0.991662	0.418304	0.175390
C	-5.422212	-0.146140	-0.412357
H	2.871940	2.076742	0.408259
H	1.509774	2.093325	-0.681698
H	3.376332	0.636827	-1.499313
H	1.811510	-0.147402	-1.383590
H	1.748870	0.589143	1.961222
H	0.664125	1.908881	1.578187
H	0.430236	-0.904843	0.791986
H	4.086829	0.455651	1.453237
H	5.157290	-0.108339	0.162588
H	4.636011	-1.211133	1.445975
H	4.178336	-1.861828	-1.473419
H	2.487255	-2.314850	-1.213922
H	3.712626	-2.795209	-0.044160
H	-3.158694	-1.387332	-1.338488
H	-2.930179	0.357008	-1.483164
H	-4.053730	-1.073121	0.971796
H	-3.849290	0.664602	0.813420
H	-5.461676	0.687907	-1.114444
H	-5.670645	-1.054457	-0.964237
H	-6.207542	0.012057	0.325684

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	C10	1.422309
O1	C12	1.344431
O2	C12	1.207919
N3	C8	1.444495
N3	C9	1.444178
N3	C6	1.450599
N4	C7	1.441116
N4	C12	1.350302
N4	H20	1.005965
C5	C7	1.526854
C5	H14	1.093683
C5	C6	1.524124
C5	H15	1.092117
C6	H16	1.104135
C6	H17	1.093073
C7	H18	1.089871
C7	H19	1.089789
C8	H22	1.102076
C8	H23	1.090753
C8	H21	1.090109
C9	H26	1.091106
C9	H24	1.101805
C9	H25	1.090987
C10	H27	1.091779
C10	C11	1.518237
C10	H28	1.092555
C11	H29	1.092886
C11	C13	1.522723
C11	H30	1.091357
C13	H33	1.089254
C13	H32	1.091481
C13	H31	1.090925

Total SCF energy

	Value	Units
Total Energy	-615.04664136	Eh
Nuclear Repulsion	858.71740071	Eh
Electronic Energy	-1473.76404207	Eh
One Electron Energy	-2539.02400337	Eh
Two Electron Energy	1065.25996130	Eh
Potential Energy	-1227.28888313	Eh
Kinetic Energy	612.24224177	Eh
Virial Ratio	2.00458054
Dispersion correction	-0.012415051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55559	-3.89869	0.65690
y	-3.11844	2.35416	-0.76428
z	-1.61316	1.60000	-0.01316
μ [Debye]			2.56182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04664136	Eh
Final Single Point Energy	-615.05905641
Nuclear Repulsion	858.71740071	Eh
Dispersion correction	-0.012415051	Eh

Report data

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