propamocarb_CONF409_water

Title:	propamocarb_CONF409_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397874
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_CONF409_water
O	-2.026912	0.321717	1.060473
O	-1.551300	1.539787	-0.781030
N	3.774196	-0.954436	-0.398380
N	0.011477	1.136535	0.821198
C	2.010154	0.806589	-0.638044
C	2.768362	-0.145157	0.274609
C	1.124632	1.767242	0.144540
C	3.163685	-1.894323	-1.317829
C	4.539465	-1.683029	0.594397
C	-3.397797	0.187799	0.669497
C	-3.622907	-0.914611	-0.345549
C	-1.208965	1.034303	0.275734
C	-5.108108	-1.068538	-0.638916
H	2.724545	1.405776	-1.208267
H	1.395744	0.267475	-1.363369
H	2.054673	-0.786388	0.821144
H	3.281025	0.453406	1.033494
H	1.720358	2.287008	0.897114
H	0.733882	2.535628	-0.519934
H	0.202706	0.613722	1.661975
H	2.645888	-1.377866	-2.125324
H	2.439938	-2.565806	-0.830926
H	3.932403	-2.515975	-1.777902
H	3.927378	-2.371815	1.196934
H	5.027804	-0.989784	1.280335
H	5.320092	-2.273050	0.112545
H	-3.786050	1.141745	0.306129
H	-3.923583	-0.046595	1.595496
H	-3.086323	-0.696459	-1.270851
H	-3.222496	-1.854016	0.043136
H	-5.532215	-0.147883	-1.043180
H	-5.282925	-1.858141	-1.369030
H	-5.668796	-1.322949	0.262039

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	1.431825
O1	C12	1.338892
O2	C12	1.220433
N3	C6	1.455867
N3	C8	1.449654
N3	C9	1.449859
N4	C7	1.447333
N4	H20	1.008369
N4	C12	1.340694
C5	C7	1.522971
C5	C6	1.521064
C5	H14	1.092947
C5	H15	1.092813
C6	H16	1.104187
C6	H17	1.094078
C7	H18	1.091519
C7	H19	1.088406
C8	H23	1.090434
C8	H21	1.089445
C8	H22	1.100806
C9	H26	1.090727
C9	H25	1.090676
C9	H24	1.100967
C10	H27	1.092149
C10	C11	1.515355
C10	H28	1.090351
C11	H30	1.092651
C11	C13	1.521703
C11	H29	1.091649
C13	H31	1.091284
C13	H32	1.089541
C13	H33	1.091245

Solvation input


CPCM Dielectric	-0.02708884Eh
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	-615.05977787	Eh
Nuclear Repulsion	837.14218262	Eh
Electronic Energy	-1452.20196049	Eh
One Electron Energy	-2495.96391129	Eh
Two Electron Energy	1043.76195080	Eh
Potential Energy	-1227.26586860	Eh
Kinetic Energy	612.20609073	Eh
Virial Ratio	2.00466132
Dispersion correction	-0.011238333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.17461	-3.84354	0.33108
y	-9.37023	8.46303	-0.90720
z	-1.77902	3.13003	1.35101
μ [Debye]			4.22109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05977787	Eh
Final Single Point Energy	-615.0710162
CPCM Dielectric	-0.02708884	Eh
Nuclear Repulsion	837.14218262	Eh
Dispersion correction	-0.011238333	Eh

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