propamocarb_CONF21_water

Title:	propamocarb_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397898
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_CONF21_water
O	-1.634109	-0.053805	1.116919
O	-1.571125	1.901214	-0.017821
N	2.309425	-1.000388	0.043859
N	0.291137	1.008167	0.945774
C	1.893670	1.278930	-0.941098
C	2.874872	0.151779	-0.649417
C	1.252223	1.880901	0.301351
C	1.359631	-1.704876	-0.796724
C	3.374767	-1.903682	0.436173
C	-3.037143	-0.234377	0.891972
C	-3.300513	-1.234128	-0.215326
C	-1.011628	1.019964	0.612982
C	-2.840344	-0.793263	-1.596243
H	2.458975	2.067609	-1.444167
H	1.118916	0.968408	-1.647422
H	3.673308	0.555777	-0.020329
H	3.353877	-0.156470	-1.594244
H	2.028502	2.123848	1.029405
H	0.760822	2.820030	0.055276
H	0.674015	0.120286	1.243642
H	1.805135	-2.056258	-1.740079
H	0.506406	-1.076110	-1.051438
H	0.970028	-2.576360	-0.269174
H	3.946771	-2.294371	-0.418941
H	2.965112	-2.756749	0.978267
H	4.075647	-1.395586	1.099717
H	-3.522179	0.719785	0.682769
H	-3.435641	-0.607956	1.835436
H	-2.842740	-2.192276	0.043957
H	-4.379813	-1.406804	-0.226682
H	-3.127998	-1.530731	-2.345999
H	-3.288686	0.158856	-1.883205
H	-1.755845	-0.686832	-1.655214

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	1.432380
O1	C12	1.339558
O2	C12	1.219652
N3	C9	1.450794
N3	C8	1.450859
N3	C6	1.458715
N4	H20	1.011758
N4	C12	1.344651
N4	C7	1.449356
C5	C6	1.522598
C5	H14	1.093006
C5	H15	1.093417
C5	C7	1.522335
C6	H17	1.103250
C6	H16	1.093831
C7	H19	1.088114
C7	H18	1.091648
C8	H21	1.100846
C8	H23	1.090680
C8	H22	1.090054
C9	H26	1.090727
C9	H25	1.090599
C9	H24	1.100476
C10	H27	1.090620
C10	C11	1.514917
C10	H28	1.090177
C11	H30	1.093085
C11	H29	1.093083
C11	C13	1.520871
C13	H33	1.091303
C13	H31	1.090293
C13	H32	1.090820

Solvation input


CPCM Dielectric	-0.02328877Eh
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	-615.05719992	Eh
Nuclear Repulsion	893.22776737	Eh
Electronic Energy	-1508.28496730	Eh
One Electron Energy	-2608.32302353	Eh
Two Electron Energy	1100.03805623	Eh
Potential Energy	-1227.26460563	Eh
Kinetic Energy	612.20740571	Eh
Virial Ratio	2.00465495
Dispersion correction	-0.014226398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78423	-4.67156	1.11267
y	-8.79623	7.39901	-1.39723
z	-6.90975	6.83256	-0.07719
μ [Debye]			4.54423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05719992	Eh
Final Single Point Energy	-615.07142632
CPCM Dielectric	-0.02328877	Eh
Nuclear Repulsion	893.22776737	Eh
Dispersion correction	-0.014226398	Eh

Report data

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