propamocarb_CONF22_water

Title:	propamocarb_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465017
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_CONF22_water
O	-1.723229	-0.705996	1.159108
O	-1.179716	-1.735822	-0.779691
N	3.256111	1.235957	-0.665174
N	0.293018	-1.594528	0.943803
C	2.082198	-0.921760	-0.659946
C	2.612523	0.235748	0.167569
C	1.451111	-2.023542	0.181299
C	3.767727	2.336524	0.126878
C	-0.740485	2.121201	-0.543701
C	-3.038365	-0.392556	0.700734
C	-3.170816	1.043079	0.230005
C	-0.886679	-1.370711	0.345268
C	-2.496114	1.402830	-1.061581
H	1.361049	-0.553993	-1.395129
H	2.905086	-1.368862	-1.226622
H	3.287133	-0.155592	0.946513
H	1.790164	0.720176	0.701606
H	1.166729	-2.862832	-0.451899
H	2.177629	-2.410408	0.895727
H	0.466738	-1.119133	1.816873
H	4.324006	3.027805	-0.505460
H	4.430452	2.030234	0.947219
H	2.942096	2.896195	0.569139
H	-0.281753	1.536584	0.244527
H	-0.078646	2.383559	-1.363828
H	-1.262542	2.985881	-0.166622
H	-3.691078	-0.531218	1.561165
H	-3.361631	-1.085739	-0.075450
H	-4.233252	1.205065	0.022961
H	-2.910883	1.748716	1.019293
H	-2.507146	0.608436	-1.814026
H	-2.797650	2.335355	-1.518593
H	-1.252424	1.220204	-1.156148
H	4.043884	0.789698	-1.121321

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	1.343130
O1	C10	1.427562
O2	C12	1.218487
N3	C6	1.451924
N3	C8	1.449257
N3	H34	1.013806
N4	C7	1.451429
N4	H20	1.009173
N4	C12	1.341649
C5	C6	1.518503
C5	C7	1.523118
C5	H15	1.094608
C5	H14	1.093528
C6	H17	1.093682
C6	H16	1.102270
C7	H19	1.089909
C7	H18	1.089138
C8	H23	1.091097
C8	H22	1.098170
C8	H21	1.089572
C9	H26	1.078148
C9	H24	1.083289
C9	H33	1.203731
C9	H25	1.086034
C10	H27	1.088854
C10	C11	1.516633
C10	H28	1.089709
C11	H29	1.094476
C11	H30	1.090167
C11	C13	1.500946
C13	H33	1.260579
C13	H32	1.081382
C13	H31	1.094238

Solvation input


CPCM Dielectric	-0.12749746Eh
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	-615.42039013	Eh
Nuclear Repulsion	890.63961681	Eh
Electronic Energy	-1506.06000694	Eh
One Electron Energy	-2587.06341361	Eh
Two Electron Energy	1081.00340667	Eh
Potential Energy	-1227.88602706	Eh
Kinetic Energy	612.46563693	Eh
Virial Ratio	2.00482436

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.59021	-7.81068	-2.22047
y	12.67810	-9.21867	3.45943
z	-2.11426	2.10954	-0.00471
μ [Debye]			10.44865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.42039013	Eh
Dispersion correction	-0.01486519	Eh
Final Single Point Energy	-615.43525532	Eh
CPCM Dielectric	-0.12749746	Eh
Nuclear Repulsion	890.63961681	Eh

Report data

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