propamocarb_CONF109_octanol

Title:	propamocarb_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398002
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_CONF109_octanol
O	-2.203699	1.114234	-0.293361
O	-0.507639	0.244254	-1.502328
N	2.472074	-0.978666	-0.061038
N	-0.152783	1.801232	0.122047
C	1.968874	1.100254	1.198036
C	1.818162	-0.412335	1.106152
C	1.291084	1.860657	0.063651
C	3.904881	-1.069699	0.111776
C	1.916938	-2.264168	-0.419339
C	-3.147630	0.224070	-0.893250
C	-3.145829	-1.152153	-0.255944
C	-0.911617	0.984761	-0.625180
C	-3.350156	-1.126415	1.251440
H	1.556322	1.435516	2.154139
H	3.025570	1.380153	1.217247
H	0.753953	-0.660422	1.061712
H	2.188712	-0.871396	2.038411
H	1.585122	2.910978	0.102665
H	1.621246	1.479412	-0.900867
H	-0.608742	2.327540	0.851780
H	4.202109	-1.756394	0.921204
H	4.336483	-0.093493	0.335497
H	4.373571	-1.422674	-0.808758
H	2.040450	-3.035043	0.358345
H	2.394252	-2.637665	-1.327550
H	0.849827	-2.172158	-0.626378
H	-2.985785	0.159690	-1.971146
H	-4.112572	0.707974	-0.735544
H	-3.954871	-1.716031	-0.728760
H	-2.223718	-1.683736	-0.501581
H	-2.522387	-0.638718	1.768255
H	-4.267844	-0.600303	1.523044
H	-3.424650	-2.139169	1.649198

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	1.340277
O1	C10	1.429428
O2	C12	1.216938
N3	C6	1.452813
N3	C8	1.446059
N3	C9	1.445362
N4	C12	1.341940
N4	H20	1.008667
N4	C7	1.446269
C5	C6	1.522853
C5	H15	1.093306
C5	H14	1.093953
C5	C7	1.524612
C6	H17	1.103246
C6	H16	1.093647
C7	H18	1.091400
C7	H19	1.088416
C8	H21	1.102301
C8	H23	1.091625
C8	H22	1.090555
C9	H26	1.090897
C9	H25	1.091868
C9	H24	1.101951
C10	H27	1.091878
C10	H28	1.090939
C10	C11	1.516625
C11	C13	1.521387
C11	H30	1.092340
C11	H29	1.093646
C13	H33	1.090611
C13	H31	1.090939
C13	H32	1.092114

Solvation input


CPCM Dielectric	-0.02282994Eh
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	-615.06142303	Eh
Nuclear Repulsion	885.10990170	Eh
Electronic Energy	-1500.17132473	Eh
One Electron Energy	-2592.59255681	Eh
Two Electron Energy	1092.42123208	Eh
Potential Energy	-1227.26016548	Eh
Kinetic Energy	612.19874245	Eh
Virial Ratio	2.00467606
Dispersion correction	-0.013618834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68971	-4.88888	-0.19916
y	-8.63080	9.09205	0.46125
z	6.25761	-4.79825	1.45935
μ [Debye]			3.92305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06142303	Eh
Final Single Point Energy	-615.07504186
CPCM Dielectric	-0.02282994	Eh
Nuclear Repulsion	885.1099017	Eh
Dispersion correction	-0.013618834	Eh

Report data

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