propamocarb_CONF30_gas

Title:	propamocarb_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398020
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_CONF30_gas
O	-1.733117	0.252787	0.328635
O	-1.198829	2.250820	-0.567375
N	2.190100	-1.065001	0.324976
N	0.262880	1.096853	0.752288
C	2.341939	1.264494	-0.596234
C	3.065098	0.012020	-0.112794
C	1.426473	1.894212	0.451212
C	2.923885	-2.065866	1.066896
C	1.465827	-1.667275	-0.773445
C	-3.027888	0.319696	-0.255177
C	-3.735454	-0.987852	0.032299
C	-0.908628	1.290340	0.104020
C	-3.050784	-2.201765	-0.580111
H	3.109285	1.993258	-0.872325
H	1.773263	1.075461	-1.510463
H	3.689648	0.293829	0.740738
H	3.760158	-0.333130	-0.898387
H	1.986726	2.056308	1.376611
H	1.089900	2.872500	0.112420
H	0.462164	0.169264	1.099507
H	3.405348	-1.613233	1.934498
H	3.703801	-2.566666	0.472128
H	2.241497	-2.834437	1.431935
H	0.838611	-0.933286	-1.277486
H	0.803836	-2.448343	-0.397299
H	2.127725	-2.120701	-1.527810
H	-2.952142	0.484166	-1.334091
H	-3.587119	1.161369	0.162506
H	-3.839886	-1.119045	1.112338
H	-4.751006	-0.899520	-0.362731
H	-2.954309	-2.096651	-1.662258
H	-2.051679	-2.348383	-0.171188
H	-3.621868	-3.110199	-0.389001

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	C12	1.344154
O1	C10	1.421881
O2	C12	1.207274
N3	C6	1.455073
N3	C9	1.447009
N3	C8	1.445896
N4	H20	1.010295
N4	C12	1.352819
N4	C7	1.442351
C5	C6	1.524915
C5	H14	1.093683
C5	H15	1.093133
C5	C7	1.527012
C6	H16	1.094530
C6	H17	1.104261
C7	H19	1.088627
C7	H18	1.093856
C8	H22	1.101280
C8	H21	1.090604
C8	H23	1.090692
C9	H24	1.089127
C9	H26	1.101259
C9	H25	1.090773
C10	H27	1.094003
C10	H28	1.093440
C10	C11	1.514257
C11	H30	1.093251
C11	H29	1.092978
C11	C13	1.522302
C13	H31	1.091512
C13	H33	1.089914
C13	H32	1.089461

Total SCF energy

	Value	Units
Total Energy	-615.04717903	Eh
Nuclear Repulsion	882.85399135	Eh
Electronic Energy	-1497.90117038	Eh
One Electron Energy	-2587.21580952	Eh
Two Electron Energy	1089.31463914	Eh
Potential Energy	-1227.29078384	Eh
Kinetic Energy	612.24360481	Eh
Virial Ratio	2.00457918
Dispersion correction	-0.013399942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.00660	-4.30993	0.69668
y	-11.75423	10.68532	-1.06890
z	-1.96923	2.14965	0.18042
μ [Debye]			3.27533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04717903	Eh
Final Single Point Energy	-615.06057897
Nuclear Repulsion	882.85399135	Eh
Dispersion correction	-0.013399942	Eh

Report data

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