propamocarb_CONF198_water

Title:	propamocarb_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397901
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_CONF198_water
O	-1.951848	0.254927	1.165874
O	-1.478706	1.906276	-0.306443
N	2.754103	-1.061713	0.122129
N	0.128332	0.981305	1.004955
C	1.604705	0.863764	-1.003763
C	1.798937	-0.641204	-0.890477
C	1.255893	1.562991	0.304512
C	2.780413	-2.508121	0.196303
C	4.083076	-0.558257	-0.157642
C	-3.338477	0.219359	0.806342
C	-3.641159	-0.921314	-0.143789
C	-1.126965	1.103026	0.540800
C	-2.999118	-0.802512	-1.518086
H	2.494650	1.345119	-1.416801
H	0.811111	1.034278	-1.735446
H	2.079482	-1.025171	-1.886570
H	0.835817	-1.104022	-0.655474
H	2.102434	1.535966	0.988088
H	1.055074	2.617455	0.115102
H	0.320880	0.190528	1.600220
H	3.107832	-2.986640	-0.739428
H	1.786998	-2.891975	0.432912
H	3.456371	-2.834247	0.988010
H	4.109914	0.530729	-0.123943
H	4.467807	-0.872155	-1.140522
H	4.781628	-0.917868	0.598957
H	-3.655167	1.175406	0.388096
H	-3.874562	0.075229	1.744421
H	-3.353809	-1.867135	0.322779
H	-4.728495	-0.954220	-0.249960
H	-1.909992	-0.854348	-1.472029
H	-3.328432	-1.618399	-2.161946
H	-3.271632	0.132832	-2.008667

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	1.338066
O1	C10	1.432923
O2	C12	1.219325
N3	C6	1.454146
N3	C8	1.448548
N3	C9	1.448416
N4	H20	1.008337
N4	C12	1.343885
N4	C7	1.449266
C5	C6	1.521673
C5	H14	1.092843
C5	C7	1.523867
C5	H15	1.092807
C6	H17	1.094087
C6	H16	1.103783
C7	H18	1.088411
C7	H19	1.089999
C8	H23	1.090907
C8	H22	1.090963
C8	H21	1.100807
C9	H24	1.089838
C9	H25	1.101183
C9	H26	1.090751
C10	H27	1.090527
C10	C11	1.515091
C10	H28	1.090024
C11	H30	1.093003
C11	H29	1.093084
C11	C13	1.521520
C13	H31	1.091331
C13	H33	1.090780
C13	H32	1.090264

Solvation input


CPCM Dielectric	-0.02407080Eh
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	-615.05809949	Eh
Nuclear Repulsion	877.73325736	Eh
Electronic Energy	-1492.79135685	Eh
One Electron Energy	-2577.33408754	Eh
Two Electron Energy	1084.54273068	Eh
Potential Energy	-1227.26142151	Eh
Kinetic Energy	612.20332201	Eh
Virial Ratio	2.00466312
Dispersion correction	-0.013451907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01749	-6.33173	0.68576
y	-9.07060	7.72042	-1.35018
z	-6.06313	6.38744	0.32432
μ [Debye]			3.93646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05809949	Eh
Final Single Point Energy	-615.0715514
CPCM Dielectric	-0.0240708	Eh
Nuclear Repulsion	877.73325736	Eh
Dispersion correction	-0.013451907	Eh

Report data

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