propamocarb_CONF303_octanol

Title:	propamocarb_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397980
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_CONF303_octanol
O	-1.973856	0.733447	0.041009
O	-0.467623	-0.387790	-1.203553
N	2.843590	-0.947167	-0.061604
N	0.018590	1.626236	-0.251706
C	2.364151	1.419294	0.520515
C	2.352986	-0.038533	0.959982
C	1.411368	1.724814	-0.629284
C	2.380301	-2.298708	0.156940
C	4.284969	-0.912151	-0.169740
C	-2.939031	-0.303086	-0.149289
C	-4.203891	0.105939	0.574342
C	-0.771590	0.576512	-0.525974
C	-5.282941	-0.956382	0.429855
H	2.103767	2.044192	1.380170
H	3.371264	1.726346	0.226378
H	1.328149	-0.323572	1.212058
H	2.925831	-0.138970	1.897594
H	1.590283	2.738626	-0.991873
H	1.597953	1.055582	-1.467078
H	-0.342720	2.335870	0.367259
H	2.725318	-2.946658	-0.651664
H	1.289537	-2.331057	0.158123
H	2.730554	-2.740375	1.104033
H	4.616858	-1.550186	-0.990992
H	4.797571	-1.252925	0.745049
H	4.640130	0.096062	-0.386051
H	-2.559041	-1.248298	0.249189
H	-3.137790	-0.443907	-1.215364
H	-3.985212	0.268750	1.633050
H	-4.565688	1.056262	0.172753
H	-5.538171	-1.129817	-0.617254
H	-4.966972	-1.910386	0.855839
H	-6.196280	-0.655669	0.943530

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	1.429048
O1	C12	1.338485
O2	C12	1.217123
N3	C6	1.452565
N3	C8	1.445359
N3	C9	1.445854
N4	C12	1.342210
N4	H20	1.008585
N4	C7	1.446414
C5	C6	1.522667
C5	H15	1.093194
C5	H14	1.094214
C5	C7	1.524197
C6	H16	1.093197
C6	H17	1.103338
C7	H18	1.091465
C7	H19	1.088386
C8	H23	1.102149
C8	H21	1.092116
C8	H22	1.091244
C9	H24	1.091647
C9	H25	1.102600
C9	H26	1.090607
C10	C11	1.513544
C10	H27	1.093893
C10	H28	1.093550
C11	H30	1.093291
C11	H29	1.093248
C11	C13	1.521102
C13	H32	1.091523
C13	H33	1.090174
C13	H31	1.091631

Solvation input


CPCM Dielectric	-0.02356681Eh
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	-615.06274610	Eh
Nuclear Repulsion	857.68116262	Eh
Electronic Energy	-1472.74390872	Eh
One Electron Energy	-2537.67722486	Eh
Two Electron Energy	1064.93331613	Eh
Potential Energy	-1227.26031853	Eh
Kinetic Energy	612.19757243	Eh
Virial Ratio	2.00468015
Dispersion correction	-0.012228086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.39233	-2.46463	-0.07229
y	-5.15572	6.19243	1.03671
z	4.74992	-3.53655	1.21336
μ [Debye]			4.06071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0627461	Eh
Final Single Point Energy	-615.07497419
CPCM Dielectric	-0.02356681	Eh
Nuclear Repulsion	857.68116262	Eh
Dispersion correction	-0.012228086	Eh

Report data

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