propamocarb_CONF235_water

Title:	propamocarb_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397893
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_CONF235_water
O	-2.210930	0.948610	-0.609234
O	-1.037566	1.317502	1.282268
N	2.868528	-1.243296	0.353954
N	-0.182951	1.808647	-0.769584
C	2.160665	0.996425	-0.508086
C	1.822201	-0.229442	0.327211
C	1.160985	2.134545	-0.338589
C	3.103494	-1.792395	-0.967882
C	2.466570	-2.309355	1.250904
C	-3.280890	0.340698	0.124467
C	-2.986018	-1.089319	0.535051
C	-1.126052	1.345340	0.065495
C	-2.554638	-1.984017	-0.617472
H	3.142141	1.380798	-0.219083
H	2.223574	0.740832	-1.569078
H	0.873917	-0.668229	-0.029881
H	1.647083	0.088418	1.358540
H	1.123796	2.459314	0.700347
H	1.498813	2.993666	-0.918577
H	-0.330928	1.686037	-1.760195
H	3.836941	-2.597149	-0.909177
H	3.510870	-1.039751	-1.641696
H	2.194378	-2.203823	-1.433238
H	2.306571	-1.918236	2.256521
H	3.248950	-3.066586	1.312588
H	1.538904	-2.813032	0.938281
H	-4.122546	0.362525	-0.567714
H	-3.548540	0.951825	0.988452
H	-2.236949	-1.115014	1.328771
H	-3.908529	-1.474965	0.977300
H	-1.580343	-1.696295	-1.015982
H	-2.473673	-3.020597	-0.289760
H	-3.273693	-1.954384	-1.438506

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	1.432721
O1	C12	1.337765
O2	C12	1.220304
N3	C8	1.450507
N3	C9	1.450025
N3	C6	1.457194
N4	H20	1.009079
N4	C12	1.342181
N4	C7	1.448492
C5	C7	1.524272
C5	H15	1.093156
C5	C6	1.521522
C5	H14	1.092960
C6	H17	1.093316
C6	H16	1.104215
C7	H18	1.089149
C7	H19	1.090231
C8	H22	1.089244
C8	H21	1.090422
C8	H23	1.101055
C9	H26	1.100903
C9	H25	1.090560
C9	H24	1.090798
C10	H27	1.089943
C10	H28	1.091596
C10	C11	1.516732
C11	H29	1.091676
C11	H30	1.093313
C11	C13	1.521474
C13	H32	1.090160
C13	H33	1.091794
C13	H31	1.091258

Solvation input


CPCM Dielectric	-0.02702575Eh
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	-615.05966769	Eh
Nuclear Repulsion	878.09523778	Eh
Electronic Energy	-1493.15490547	Eh
One Electron Energy	-2578.10844967	Eh
Two Electron Energy	1084.95354420	Eh
Potential Energy	-1227.26055880	Eh
Kinetic Energy	612.20089111	Eh
Virial Ratio	2.00466967
Dispersion correction	-0.013181659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23051	-5.41403	-0.18352
y	-12.07898	11.69229	-0.38668
z	-1.94984	0.34869	-1.60115
μ [Debye]			4.21270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05966769	Eh
Final Single Point Energy	-615.07284935
CPCM Dielectric	-0.02702575	Eh
Nuclear Repulsion	878.09523778	Eh
Dispersion correction	-0.013181659	Eh

Report data

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