propamocarb_CONF1_water

Title:	propamocarb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465015
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF1_water
O	-1.403339	-0.333260	1.037868
O	-1.293008	-2.228355	-0.193686
N	2.407150	1.007811	0.377254
N	0.575911	-1.190063	0.602416
C	2.376245	-1.010295	-1.067901
C	3.217217	0.016961	-0.323371
C	1.560803	-1.926498	-0.165869
C	3.231937	1.984262	1.064649
C	-1.009222	1.786325	-1.403385
C	-2.819169	-0.229945	0.913509
C	-3.179990	1.121949	0.337094
C	-0.741641	-1.328104	0.415725
C	-2.894400	1.317094	-1.121663
H	1.712642	-0.507114	-1.779452
H	3.049980	-1.633567	-1.660070
H	3.911704	0.491902	-1.031454
H	3.840998	-0.496607	0.414897
H	1.058235	-2.686722	-0.760852
H	2.232256	-2.455289	0.515642
H	0.917931	-0.291883	0.940425
H	2.606462	2.762765	1.500109
H	3.971536	2.469884	0.415309
H	3.775989	1.506409	1.880587
H	-0.981506	2.379292	-0.502578
H	-1.062648	2.346616	-2.325442
H	-0.214508	1.038508	-1.413812
H	-3.245781	-0.319549	1.912665
H	-3.227836	-1.033932	0.301859
H	-4.266510	1.233870	0.405204
H	-2.751495	1.933289	0.925821
H	-3.163454	2.285050	-1.521967
H	-1.775927	0.859825	-1.475240
H	-3.282327	0.532136	-1.776493
H	1.850616	1.495254	-0.317390

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C12	1.347079
O1	C10	1.425031
O2	C12	1.218950
N3	C6	1.459064
N3	H34	1.014821
N3	C8	1.451290
N4	C7	1.450038
N4	H20	1.018801
N4	C12	1.337854
C5	C6	1.522108
C5	C7	1.522510
C5	H15	1.092269
C5	H14	1.095383
C6	H16	1.099665
C6	H17	1.094484
C7	H19	1.093127
C7	H18	1.088357
C8	H22	1.097487
C8	H23	1.090913
C8	H21	1.089455
C9	H26	1.091288
C9	H24	1.078810
C9	H25	1.080264
C9	H32	1.204741
C10	H27	1.090110
C10	H28	1.089734
C10	C11	1.513296
C11	H30	1.090174
C11	H29	1.094391
C11	C13	1.499205
C13	H31	1.081468
C13	H32	1.259005
C13	H33	1.093366

Solvation input


CPCM Dielectric	-0.13537936Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.41869422	Eh
Nuclear Repulsion	895.21250524	Eh
Electronic Energy	-1510.63119945	Eh
One Electron Energy	-2596.29896240	Eh
Two Electron Energy	1085.66776295	Eh
Potential Energy	-1227.90336275	Eh
Kinetic Energy	612.48466854	Eh
Virial Ratio	2.00479037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.57022	-7.05152	-2.48129
y	12.25416	-7.84487	4.40929
z	-5.58796	3.14653	-2.44143
μ [Debye]			14.27920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41869422	Eh
Dispersion correction	-0.01452861	Eh
Final Single Point Energy	-615.43322283	Eh
CPCM Dielectric	-0.13537936	Eh
Nuclear Repulsion	895.21250524	Eh

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