propamocarb_CONF539_water

Title:	propamocarb_CONF539_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397851
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_CONF539_water
O	-2.179268	0.683391	1.108521
O	-1.553140	1.618537	-0.855677
N	3.346002	-1.140482	-0.398989
N	-0.105697	1.408927	0.880390
C	1.798781	0.812449	-0.626230
C	2.410836	-0.250412	0.274147
C	1.059592	1.885368	0.164453
C	2.681989	-1.939197	-1.410847
C	3.960100	-2.016210	0.579048
C	-3.497640	0.386903	0.632259
C	-3.629888	-1.065916	0.221444
C	-1.294667	1.251889	0.278162
C	-2.753381	-1.484068	-0.949953
H	2.590840	1.308832	-1.192523
H	1.116413	0.371311	-1.356922
H	1.607897	-0.825437	0.766482
H	2.958370	0.254448	1.075523
H	1.731634	2.329846	0.899376
H	0.755419	2.692618	-0.500384
H	0.035930	0.960224	1.772331
H	1.855503	-2.546799	-1.010398
H	3.397783	-2.619937	-1.873253
H	2.278173	-1.313064	-2.205706
H	3.237902	-2.662134	1.101286
H	4.485497	-1.430407	1.334695
H	4.693700	-2.664204	0.097789
H	-3.772537	1.053354	-0.185991
H	-4.162515	0.601024	1.469020
H	-3.429688	-1.706693	1.083982
H	-4.681641	-1.219558	-0.033722
H	-1.690300	-1.428275	-0.709775
H	-2.961337	-2.517310	-1.228981
H	-2.933941	-0.864513	-1.829261

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	1.339853
O1	C10	1.432772
O2	C12	1.219356
N3	C6	1.455978
N3	C8	1.450074
N3	C9	1.449335
N4	C7	1.448261
N4	C12	1.342009
N4	H20	1.008440
C5	C7	1.524052
C5	C6	1.521500
C5	H14	1.092905
C5	H15	1.092767
C6	H17	1.094020
C6	H16	1.103521
C7	H18	1.090556
C7	H19	1.089120
C8	H22	1.090682
C8	H23	1.089454
C8	H21	1.101190
C9	H26	1.090722
C9	H25	1.090967
C9	H24	1.100691
C10	H28	1.089989
C10	C11	1.515566
C10	H27	1.090531
C11	H30	1.093115
C11	H29	1.092999
C11	C13	1.521607
C13	H31	1.091302
C13	H33	1.090703
C13	H32	1.090271

Solvation input


CPCM Dielectric	-0.02716033Eh
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	-615.05940630	Eh
Nuclear Repulsion	861.46414666	Eh
Electronic Energy	-1476.52355296	Eh
One Electron Energy	-2544.70587588	Eh
Two Electron Energy	1068.18232292	Eh
Potential Energy	-1227.26104108	Eh
Kinetic Energy	612.20163478	Eh
Virial Ratio	2.00466802
Dispersion correction	-0.012464663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46830	-6.27375	0.19455
y	-11.35607	10.47175	-0.88432
z	-2.18229	3.58378	1.40149
μ [Debye]			4.24112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0594063	Eh
Final Single Point Energy	-615.07187097
CPCM Dielectric	-0.02716033	Eh
Nuclear Repulsion	861.46414666	Eh
Dispersion correction	-0.012464663	Eh

Report data

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