propamocarb_CONF418_water

Title:	propamocarb_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397871
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_CONF418_water
O	-2.019506	-0.594067	-0.106491
O	-1.373678	1.327696	-1.103866
N	3.941709	-0.592348	0.010335
N	-0.310827	0.525442	0.738606
C	2.008433	0.997738	-0.051789
C	2.671121	-0.202920	0.606291
C	0.785949	1.470775	0.725010
C	3.759433	-1.080357	-1.343516
C	4.544633	-1.635918	0.816282
C	-3.211813	-0.659837	-0.898981
C	-4.332462	0.188878	-0.331517
C	-1.239512	0.487540	-0.229663
C	-4.691949	-0.158613	1.105072
H	2.718458	1.827517	-0.092141
H	1.712953	0.781017	-1.081367
H	1.970188	-1.055466	0.618154
H	2.861240	0.048656	1.653888
H	1.061491	1.669028	1.761741
H	0.427189	2.414216	0.317454
H	-0.232906	-0.274374	1.348324
H	3.386804	-0.295664	-2.000785
H	3.061421	-1.929743	-1.406507
H	4.715982	-1.410084	-1.750212
H	4.712004	-1.280112	1.833731
H	5.513381	-1.919782	0.403515
H	3.930384	-2.547038	0.879202
H	-3.490997	-1.713482	-0.881371
H	-2.999179	-0.391935	-1.935260
H	-4.082006	1.249112	-0.412927
H	-5.200290	0.031934	-0.977471
H	-5.541881	0.433324	1.445188
H	-4.964299	-1.211130	1.203452
H	-3.867974	0.037272	1.791973

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	1.433165
O1	C12	1.339192
O2	C12	1.219874
N3	C6	1.456438
N3	C8	1.450617
N3	C9	1.449864
N4	C7	1.448018
N4	C12	1.342176
N4	H20	1.008729
C5	C7	1.523695
C5	C6	1.521119
C5	H14	1.092839
C5	H15	1.092844
C6	H17	1.094027
C6	H16	1.103758
C7	H18	1.090889
C7	H19	1.088527
C8	H23	1.090462
C8	H22	1.101202
C8	H21	1.089311
C9	H24	1.090786
C9	H26	1.100636
C9	H25	1.090609
C10	H28	1.091265
C10	H27	1.090148
C10	C11	1.515977
C11	H29	1.092452
C11	H30	1.093167
C11	C13	1.521108
C13	H33	1.090476
C13	H32	1.091625
C13	H31	1.090162

Solvation input


CPCM Dielectric	-0.02718445Eh
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	-615.05970617	Eh
Nuclear Repulsion	844.60660022	Eh
Electronic Energy	-1459.66630639	Eh
One Electron Energy	-2510.92230807	Eh
Two Electron Energy	1051.25600168	Eh
Potential Energy	-1227.26363113	Eh
Kinetic Energy	612.20392496	Eh
Virial Ratio	2.00466475
Dispersion correction	-0.011719383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.72689	-4.72571	0.00118
y	-4.99419	3.78643	-1.20776
z	2.67288	-1.57102	1.10186
μ [Debye]			4.15550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05970617	Eh
Final Single Point Energy	-615.07142555
CPCM Dielectric	-0.02718445	Eh
Nuclear Repulsion	844.60660022	Eh
Dispersion correction	-0.011719383	Eh

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