propamocarb_CONF556_octanol

Title:	propamocarb_CONF556_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397931
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_CONF556_octanol
O	-2.278480	0.790102	0.814454
O	-1.437300	1.591840	-1.121734
N	3.032999	-1.513086	-0.266903
N	-0.142840	1.344313	0.726724
C	1.863325	0.668041	-0.597206
C	2.380687	-0.384079	0.372276
C	1.093894	1.775862	0.113754
C	3.336080	-2.535670	0.709840
C	4.232686	-1.128526	-0.978313
C	-3.582386	0.650495	0.242237
C	-3.733219	-0.590454	-0.616170
C	-1.294503	1.261443	0.040717
C	-3.350988	-1.878508	0.096823
H	2.691776	1.141656	-1.129529
H	1.226490	0.201816	-1.353975
H	1.537388	-0.778947	0.946587
H	3.050204	0.105067	1.103990
H	1.712891	2.209936	0.900961
H	0.876976	2.582645	-0.586080
H	-0.120943	1.002011	1.674281
H	3.774984	-3.407166	0.221000
H	2.423610	-2.864978	1.210240
H	4.040764	-2.204054	1.489551
H	4.977738	-0.626731	-0.339311
H	4.004728	-0.460684	-1.809016
H	4.709033	-2.012915	-1.404405
H	-3.851514	1.549015	-0.317222
H	-4.247539	0.589877	1.104757
H	-4.785291	-0.631949	-0.912371
H	-3.162352	-0.486701	-1.541009
H	-3.572552	-2.745757	-0.526118
H	-2.286476	-1.915211	0.331687
H	-3.902057	-1.998564	1.032003

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	1.430767
O1	C12	1.337551
O2	C12	1.216900
N3	C8	1.446224
N3	C9	1.446803
N3	C6	1.452142
N4	C7	1.446194
N4	C12	1.343056
N4	H20	1.007727
C5	C7	1.524715
C5	C6	1.521353
C5	H14	1.092708
C5	H15	1.093446
C6	H17	1.105858
C6	H16	1.094032
C7	H18	1.091454
C7	H19	1.089826
C8	H22	1.091534
C8	H23	1.102043
C8	H21	1.091378
C9	H24	1.102372
C9	H26	1.091148
C9	H25	1.089975
C10	H27	1.092137
C10	H28	1.090891
C10	C11	1.516433
C11	C13	1.521033
C11	H29	1.093761
C11	H30	1.091779
C13	H33	1.092086
C13	H32	1.090731
C13	H31	1.090535

Solvation input


CPCM Dielectric	-0.02231931Eh
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	-615.06215042	Eh
Nuclear Repulsion	851.11342081	Eh
Electronic Energy	-1466.17557122	Eh
One Electron Energy	-2524.06274632	Eh
Two Electron Energy	1057.88717509	Eh
Potential Energy	-1227.26461226	Eh
Kinetic Energy	612.20246184	Eh
Virial Ratio	2.00467115
Dispersion correction	-0.011843296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.34038	-7.78779	0.55260
y	-9.94741	9.64348	-0.30393
z	0.66516	0.76947	1.43463
μ [Debye]			3.98334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06215042	Eh
Final Single Point Energy	-615.07399371
CPCM Dielectric	-0.02231931	Eh
Nuclear Repulsion	851.11342081	Eh
Dispersion correction	-0.011843296	Eh

Report data

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