propamocarb_CONF149_water

Title:	propamocarb_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397911
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_CONF149_water
O	-2.246915	0.943111	0.560536
O	-1.041628	1.470880	-1.273633
N	2.526526	-1.500961	0.205836
N	-0.234405	1.814745	0.827447
C	2.074771	0.903791	0.712343
C	1.733703	-0.323307	-0.118700
C	1.141134	2.082276	0.460538
C	3.924356	-1.308323	-0.128243
C	2.010528	-2.640147	-0.527365
C	-3.290050	0.368797	-0.236102
C	-2.946220	-1.009535	-0.769829
C	-1.155434	1.403556	-0.061254
C	-2.480615	-1.988175	0.298084
H	2.049875	0.649832	1.775932
H	3.088656	1.248431	0.496401
H	1.817214	-0.068475	-1.189541
H	0.688789	-0.593632	0.053144
H	1.488279	2.940311	1.036446
H	1.170737	2.382046	-0.585851
H	-0.407377	1.605874	1.800037
H	4.084172	-1.055268	-1.187688
H	4.484240	-2.220398	0.080737
H	4.369623	-0.517011	0.473525
H	2.070494	-2.518875	-1.619500
H	0.963563	-2.812421	-0.271652
H	2.565869	-3.541548	-0.265378
H	-3.570812	1.046111	-1.045080
H	-4.137249	0.302643	0.446447
H	-3.855268	-1.387392	-1.245135
H	-2.198667	-0.939743	-1.561827
H	-3.206922	-2.073277	1.108613
H	-2.344736	-2.982850	-0.126837
H	-1.525931	-1.693039	0.736259

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	1.337895
O1	C10	1.432690
O2	C12	1.219568
N3	C6	1.456283
N3	C8	1.450051
N3	C9	1.449684
N4	C12	1.344307
N4	H20	1.009692
N4	C7	1.448552
C5	C6	1.520766
C5	H15	1.092415
C5	H14	1.093772
C5	C7	1.524438
C6	H16	1.103908
C6	H17	1.092910
C7	H19	1.088884
C7	H18	1.090139
C8	H23	1.089294
C8	H22	1.090424
C8	H21	1.100909
C9	H25	1.091423
C9	H26	1.090672
C9	H24	1.100482
C10	H28	1.089952
C10	H27	1.091800
C10	C11	1.517525
C11	H29	1.093188
C11	H30	1.091314
C11	C13	1.521500
C13	H33	1.091111
C13	H31	1.091660
C13	H32	1.090137

Solvation input


CPCM Dielectric	-0.02669429Eh
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	-615.05975680	Eh
Nuclear Repulsion	879.53296811	Eh
Electronic Energy	-1494.59272491	Eh
One Electron Energy	-2580.93217422	Eh
Two Electron Energy	1086.33944930	Eh
Potential Energy	-1227.26233896	Eh
Kinetic Energy	612.20258215	Eh
Virial Ratio	2.00466704
Dispersion correction	-0.013492657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15844	-6.96549	0.19295
y	-11.48814	11.15759	-0.33054
z	-0.78009	1.78471	1.00462
μ [Debye]			2.73258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0597568	Eh
Final Single Point Energy	-615.07324946
CPCM Dielectric	-0.02669429	Eh
Nuclear Repulsion	879.53296811	Eh
Dispersion correction	-0.013492657	Eh

Report data

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