propamocarb_CONF590_water

Title:	propamocarb_CONF590_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397847
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_CONF590_water
O	-2.445727	0.264407	-0.573494
O	-1.106613	0.836334	1.149528
N	4.207002	-0.982035	0.016217
N	-0.340347	0.790234	-0.991400
C	1.854375	-0.209794	-0.371938
C	3.301038	0.153346	-0.073715
C	1.048610	1.046028	-0.680652
C	3.866248	-1.841735	1.133330
C	5.562840	-0.495869	0.182079
C	-3.575909	0.154165	0.299333
C	-4.748414	-0.333292	-0.524864
C	-1.277121	0.637776	-0.041976
C	-6.006274	-0.434692	0.324533
H	1.809915	-0.884881	-1.230503
H	1.395963	-0.728906	0.473080
H	3.334630	0.762467	0.846696
H	3.665405	0.800538	-0.877146
H	1.101674	1.747772	0.152292
H	1.481994	1.558075	-1.540142
H	-0.559257	0.489799	-1.929311
H	3.879199	-1.318233	2.101873
H	4.576097	-2.667340	1.195409
H	2.877447	-2.280529	1.005606
H	5.702225	0.097066	1.098911
H	5.847300	0.131839	-0.663426
H	6.262393	-1.331548	0.221193
H	-3.798615	1.128488	0.744287
H	-3.362050	-0.547104	1.110325
H	-4.921303	0.350821	-1.359812
H	-4.512143	-1.310356	-0.954876
H	-5.867058	-1.113673	1.167933
H	-6.296110	0.537682	0.726952
H	-6.843128	-0.809816	-0.264268

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	1.432233
O1	C12	1.336995
O2	C12	1.219910
N3	C9	1.449884
N3	C8	1.450220
N3	C6	1.455317
N4	C12	1.342459
N4	C7	1.446097
N4	H20	1.008890
C5	C6	1.521066
C5	H15	1.092554
C5	H14	1.093093
C5	C7	1.523696
C6	H16	1.104225
C6	H17	1.094131
C7	H18	1.090439
C7	H19	1.090292
C8	H23	1.089303
C8	H21	1.101044
C8	H22	1.090579
C9	H24	1.100718
C9	H25	1.090786
C9	H26	1.090534
C10	H28	1.093262
C10	C11	1.513831
C10	H27	1.094023
C11	H29	1.093179
C11	H30	1.093338
C11	C13	1.521174
C13	H31	1.091659
C13	H33	1.089830
C13	H32	1.091539

Solvation input


CPCM Dielectric	-0.02735292Eh
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	-615.06116818	Eh
Nuclear Repulsion	815.73278548	Eh
Electronic Energy	-1430.79395366	Eh
One Electron Energy	-2453.25962623	Eh
Two Electron Energy	1022.46567258	Eh
Potential Energy	-1227.25331262	Eh
Kinetic Energy	612.19214445	Eh
Virial Ratio	2.00468648
Dispersion correction	-0.010574579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04154	-5.09571	-0.05417
y	-4.39929	4.26810	-0.13118
z	1.84768	-2.98853	-1.14085
μ [Debye]			2.92215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06116818	Eh
Final Single Point Energy	-615.07174276
CPCM Dielectric	-0.02735292	Eh
Nuclear Repulsion	815.73278548	Eh
Dispersion correction	-0.010574579	Eh

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