propamocarb_CONF32_octanol

Title:	propamocarb_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397979
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_CONF32_octanol
O	-1.716336	0.186267	0.292427
O	-1.270825	2.308409	-0.320143
N	2.233589	-1.080416	0.099780
N	0.293819	0.993743	0.692456
C	2.420449	1.347249	-0.531060
C	3.121030	0.050591	-0.142757
C	1.435320	1.862151	0.511245
C	1.565023	-1.521050	-1.108529
C	2.965155	-2.177180	0.698230
C	-3.070547	0.316770	-0.145319
C	-3.810219	-0.944459	0.243465
C	-0.915327	1.253421	0.172484
C	-3.263442	-2.210375	-0.398900
H	3.199095	2.103914	-0.660441
H	1.922479	1.260511	-1.500324
H	3.680871	0.231950	0.779904
H	3.871281	-0.195205	-0.913743
H	1.946048	1.974010	1.471655
H	1.080615	2.853100	0.232351
H	0.528039	0.030294	0.902902
H	2.265609	-1.862763	-1.886271
H	0.957506	-0.725034	-1.538984
H	0.892774	-2.349336	-0.878983
H	3.781315	-2.553196	0.062234
H	2.292258	-3.012322	0.898833
H	3.401645	-1.868434	1.649543
H	-3.102006	0.460825	-1.229460
H	-3.537435	1.186921	0.322227
H	-3.814975	-1.043244	1.332695
H	-4.852494	-0.802124	-0.053254
H	-3.279326	-2.141344	-1.488482
H	-2.236394	-2.414504	-0.093978
H	-3.862373	-3.077261	-0.116900

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	1.339709
O1	C10	1.429175
O2	C12	1.217399
N3	C6	1.457927
N3	C9	1.447834
N3	C8	1.449534
N4	H20	1.013598
N4	C12	1.341580
N4	C7	1.445681
C5	C6	1.524111
C5	H14	1.093422
C5	H15	1.093147
C5	C7	1.523812
C6	H16	1.094357
C6	H17	1.103500
C7	H19	1.088842
C7	H18	1.093500
C8	H22	1.089959
C8	H21	1.101123
C8	H23	1.091177
C9	H26	1.091258
C9	H25	1.091098
C9	H24	1.100907
C10	H27	1.094122
C10	H28	1.092587
C10	C11	1.512933
C11	H29	1.093711
C11	H30	1.092995
C11	C13	1.521230
C13	H32	1.090630
C13	H31	1.091882
C13	H33	1.090749

Solvation input


CPCM Dielectric	-0.01868382Eh
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	-615.06296219	Eh
Nuclear Repulsion	877.67284076	Eh
Electronic Energy	-1492.73580295	Eh
One Electron Energy	-2577.12276738	Eh
Two Electron Energy	1084.38696444	Eh
Potential Energy	-1227.27378306	Eh
Kinetic Energy	612.21082086	Eh
Virial Ratio	2.00465876
Dispersion correction	-0.012981778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97065	-3.96195	1.00870
y	-11.40443	9.96372	-1.44071
z	-2.48733	2.57948	0.09215
μ [Debye]			4.47645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06296219	Eh
Final Single Point Energy	-615.07594397
CPCM Dielectric	-0.01868382	Eh
Nuclear Repulsion	877.67284076	Eh
Dispersion correction	-0.012981778	Eh

Report data

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