propamocarb_CONF35_octanol

Title:	propamocarb_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397974
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_CONF35_octanol
O	-1.661772	0.032494	-0.174988
O	-1.263175	2.186390	-0.701189
N	2.312409	-1.015518	0.377640
N	0.211332	0.956413	0.530214
C	2.490773	1.383186	-0.336496
C	3.178916	0.148772	0.235422
C	1.322076	1.884024	0.504236
C	2.933096	-2.024069	1.210225
C	1.934439	-1.572910	-0.905518
C	-2.934237	0.083784	-0.825165
C	-3.622626	-1.246806	-0.614587
C	-0.921169	1.148348	-0.164088
C	-3.928951	-1.561806	0.842236
H	3.240409	2.177719	-0.382386
H	2.161823	1.219437	-1.366333
H	3.556641	0.403530	1.230226
H	4.064887	-0.088949	-0.377339
H	1.660712	2.057829	1.529483
H	0.972700	2.843626	0.126884
H	0.475692	0.005985	0.770274
H	2.257918	-2.871443	1.338270
H	3.144493	-1.617887	2.200799
H	3.877905	-2.410342	0.798018
H	2.799035	-1.912333	-1.497833
H	1.386414	-0.846556	-1.507040
H	1.275001	-2.429744	-0.758693
H	-2.801345	0.278367	-1.892546
H	-3.540023	0.893214	-0.409122
H	-4.553661	-1.211816	-1.186021
H	-3.024016	-2.047092	-1.059142
H	-3.022965	-1.666881	1.440504
H	-4.538359	-0.777812	1.297055
H	-4.482967	-2.497289	0.929012

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	1.339306
O1	C10	1.429870
O2	C12	1.217775
N3	C9	1.449152
N3	C8	1.447627
N3	C6	1.458297
N4	C12	1.342182
N4	H20	1.015297
N4	C7	1.447373
C5	C6	1.524601
C5	H14	1.093317
C5	H15	1.093429
C5	C7	1.524310
C6	H17	1.103146
C6	H16	1.094172
C7	H18	1.093624
C7	H19	1.088712
C8	H23	1.100811
C8	H22	1.091288
C8	H21	1.091010
C9	H26	1.091137
C9	H25	1.090757
C9	H24	1.101622
C10	H28	1.093273
C10	H27	1.093081
C10	C11	1.512842
C11	C13	1.521642
C11	H30	1.093810
C11	H29	1.092972
C13	H33	1.090684
C13	H31	1.090769
C13	H32	1.092193

Solvation input


CPCM Dielectric	-0.01887284Eh
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	-615.06297109	Eh
Nuclear Repulsion	873.64250094	Eh
Electronic Energy	-1488.70547203	Eh
One Electron Energy	-2569.10207150	Eh
Two Electron Energy	1080.39659947	Eh
Potential Energy	-1227.26495496	Eh
Kinetic Energy	612.20198387	Eh
Virial Ratio	2.00467327
Dispersion correction	-0.012696283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68362	-3.56540	1.11822
y	-10.11459	8.67080	-1.44379
z	1.21167	-0.97958	0.23209
μ [Debye]			4.67911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06297109	Eh
Final Single Point Energy	-615.07566738
CPCM Dielectric	-0.01887284	Eh
Nuclear Repulsion	873.64250094	Eh
Dispersion correction	-0.012696283	Eh

Report data

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