propamocarb_CONF192_water

Title:	propamocarb_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397904
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_CONF192_water
O	-2.253786	0.830005	0.869545
O	-1.216388	1.359486	-1.070307
N	2.656769	-1.525017	-0.564747
N	-0.172042	1.552479	0.940795
C	2.132933	0.745823	0.450162
C	1.746235	-0.390640	-0.495841
C	1.142055	1.902166	0.443543
C	3.966151	-1.158567	-1.062641
C	2.768727	-2.221752	0.700080
C	-3.462411	0.438690	0.206457
C	-3.573400	-1.067571	0.089182
C	-1.207514	1.246736	0.144371
C	-2.514166	-1.720870	-0.785201
H	2.236012	0.375704	1.474375
H	3.106920	1.155184	0.169413
H	1.636300	0.013502	-1.506699
H	0.764835	-0.782425	-0.213647
H	1.531306	2.709714	1.064315
H	1.036725	2.310899	-0.560538
H	-0.249330	1.327980	1.921464
H	3.872802	-0.628490	-2.011663
H	4.557361	-2.056997	-1.248087
H	4.550305	-0.524063	-0.382011
H	3.287431	-1.655866	1.485916
H	3.318352	-3.154664	0.562909
H	1.777704	-2.479080	1.076854
H	-3.538854	0.915199	-0.771428
H	-4.270850	0.826157	0.826641
H	-3.560276	-1.511943	1.087724
H	-4.565379	-1.273251	-0.321446
H	-2.701270	-2.791484	-0.871832
H	-2.513370	-1.305243	-1.793786
H	-1.510233	-1.606205	-0.372819

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	1.433034
O1	C12	1.339488
O2	C12	1.219932
N3	C8	1.447987
N3	C9	1.448365
N3	C6	1.456239
N4	H20	1.009002
N4	C12	1.341630
N4	C7	1.447892
C5	C7	1.522830
C5	H14	1.093904
C5	C6	1.528400
C5	H15	1.093182
C6	H16	1.094189
C6	H17	1.093744
C7	H19	1.089190
C7	H18	1.090416
C8	H23	1.098676
C8	H22	1.091373
C8	H21	1.091026
C9	H25	1.091434
C9	H24	1.098553
C9	H26	1.091010
C10	H28	1.090107
C10	H27	1.090488
C10	C11	1.514891
C11	H30	1.093134
C11	H29	1.093035
C11	C13	1.520961
C13	H32	1.090867
C13	H31	1.090288
C13	H33	1.091370

Solvation input


CPCM Dielectric	-0.02811002Eh
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	-615.05809364	Eh
Nuclear Repulsion	872.73076356	Eh
Electronic Energy	-1487.78885721	Eh
One Electron Energy	-2567.48055585	Eh
Two Electron Energy	1079.69169864	Eh
Potential Energy	-1227.26210106	Eh
Kinetic Energy	612.20400742	Eh
Virial Ratio	2.00466199
Dispersion correction	-0.013336573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17537	-7.78944	0.38593
y	-9.32258	9.29541	-0.02717
z	-0.15631	1.90716	1.75084
μ [Debye]			4.55764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05809364	Eh
Final Single Point Energy	-615.07143021
CPCM Dielectric	-0.02811002	Eh
Nuclear Repulsion	872.73076356	Eh
Dispersion correction	-0.013336573	Eh

Report data

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