propamocarb_CONF540_octanol

Title:	propamocarb_CONF540_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397932
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_CONF540_octanol
O	-2.512779	0.534898	-0.336787
O	-1.156950	1.213833	1.333011
N	4.218685	-0.781679	0.247989
N	-0.390523	0.925548	-0.789590
C	1.823738	-0.057206	-0.230301
C	3.287863	0.308634	0.028513
C	1.004072	1.193557	-0.524332
C	4.429988	-1.603672	-0.920682
C	3.908908	-1.575145	1.414459
C	-3.651624	0.556297	0.527036
C	-4.809432	-0.067781	-0.220817
C	-1.332502	0.911780	0.167820
C	-4.590345	-1.531906	-0.573180
H	1.744160	-0.742972	-1.079169
H	1.396284	-0.568949	0.636383
H	3.333989	0.970496	0.899912
H	3.660270	0.895917	-0.817643
H	1.074002	1.897081	0.306024
H	1.412293	1.706280	-1.397231
H	-0.640668	0.592358	-1.707676
H	3.562290	-2.211870	-1.216979
H	5.258083	-2.293275	-0.743578
H	4.703017	-0.980315	-1.774401
H	3.787620	-0.929764	2.286697
H	4.732903	-2.259574	1.627131
H	2.997978	-2.184763	1.322285
H	-3.883922	1.587791	0.805856
H	-3.446939	-0.002370	1.444137
H	-5.690313	0.029776	0.418386
H	-5.022583	0.512600	-1.122951
H	-5.472851	-1.952325	-1.056443
H	-3.751695	-1.667416	-1.256976
H	-4.390284	-2.127904	0.319662

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	1.337805
O1	C10	1.429551
O2	C12	1.216439
N3	C6	1.450304
N3	C8	1.444338
N3	C9	1.444369
N4	C12	1.343186
N4	C7	1.444675
N4	H20	1.008201
C5	C6	1.531171
C5	H15	1.093499
C5	H14	1.094159
C5	C7	1.524045
C6	H16	1.095228
C6	H17	1.095248
C7	H18	1.090563
C7	H19	1.091550
C8	H23	1.091767
C8	H21	1.100271
C8	H22	1.092089
C9	H26	1.099965
C9	H25	1.092081
C9	H24	1.091800
C10	H27	1.093473
C10	C11	1.513036
C10	H28	1.093197
C11	H29	1.092726
C11	C13	1.521782
C11	H30	1.093673
C13	H32	1.090538
C13	H31	1.090464
C13	H33	1.091973

Solvation input


CPCM Dielectric	-0.02227843Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06156375	Eh
Nuclear Repulsion	827.42845526	Eh
Electronic Energy	-1442.49001901	Eh
One Electron Energy	-2476.55120378	Eh
Two Electron Energy	1034.06118477	Eh
Potential Energy	-1227.26012890	Eh
Kinetic Energy	612.19856515	Eh
Virial Ratio	2.00467658
Dispersion correction	-0.011236900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88255	-5.30362	-0.42107
y	-8.87935	8.32042	-0.55893
z	-2.18906	0.73614	-1.45292
μ [Debye]			4.09907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06156375	Eh
Final Single Point Energy	-615.07280065
CPCM Dielectric	-0.02227843	Eh
Nuclear Repulsion	827.42845526	Eh
Dispersion correction	-0.011236900	Eh

Report data

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