carbetamide_CONF27_octanol

Title:	carbetamide_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370139
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
carbetamide_CONF27_octanol
O	-0.914207	-1.240718	-0.404744
O	-3.811092	0.128390	1.144075
O	0.027372	-0.183010	1.345635
N	-2.660569	0.840951	-0.666672
N	1.209803	-0.693110	-0.549577
C	-2.153561	-1.343726	0.295212
C	-2.933927	-0.032589	0.305684
C	-2.962112	-2.427474	-0.392196
C	-3.360329	2.101405	-0.823342
C	2.504531	-0.260364	-0.244153
C	-2.759315	3.227045	-0.000002
C	0.109845	-0.656723	0.236669
C	3.405873	-0.180214	-1.308058
C	2.944303	0.049717	1.042402
C	4.719711	0.197804	-1.092288
C	4.264316	0.431603	1.241643
C	5.160354	0.509201	0.186837
H	-1.975670	-1.624843	1.335170
H	-3.162180	-2.182311	-1.435735
H	-3.916084	-2.553473	0.117692
H	-2.435229	-3.380539	-0.350436
H	-3.332490	2.355095	-1.882754
H	-4.408969	1.959206	-0.562434
H	-1.921257	0.637697	-1.320301
H	-2.808649	3.009737	1.067137
H	-3.306222	4.154088	-0.177774
H	1.085162	-1.077276	-1.475958
H	3.074374	-0.420028	-2.312125
H	2.282774	-0.011060	1.891487
H	5.400299	0.250118	-1.932397
H	4.591380	0.664598	2.247002
H	6.187262	0.803691	0.358222
H	-1.715507	3.399211	-0.265125

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	1.342067
O1	C6	1.427077
O2	C7	1.224023
O3	C12	1.208723
N4	H24	1.007534
N4	C9	1.450156
N4	C7	1.335392
N5	H27	1.010594
N5	C12	1.352558
N5	C10	1.398883
C6	C7	1.525831
C6	H18	1.091872
C6	C8	1.516837
C8	H21	1.089808
C8	H19	1.090461
C8	H20	1.089001
C9	H23	1.089926
C9	H22	1.089719
C9	C11	1.518609
C10	C13	1.396687
C10	C14	1.394551
C11	H33	1.090627
C11	H25	1.090157
C11	H26	1.090926
C13	H28	1.084229
C13	C15	1.384061
C14	H29	1.078082
C14	C16	1.388513
C15	C17	1.388271
C15	H30	1.082460
C16	H31	1.082591
C16	C17	1.386189
C17	H32	1.081960

Solvation input


CPCM Dielectric	-0.03722648Eh
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	-802.25008386	Eh
Nuclear Repulsion	1193.30621613	Eh
Electronic Energy	-1995.55629999	Eh
One Electron Energy	-3460.14055475	Eh
Two Electron Energy	1464.58425476	Eh
Potential Energy	-1601.01848648	Eh
Kinetic Energy	798.76840262	Eh
Virial Ratio	2.00435881
Dispersion correction	-0.012791031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.39464	7.58755	1.19292
y	5.16300	-5.54005	-0.37705
z	-4.70002	1.78699	-2.91303
μ [Debye]			8.05834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.25008386	Eh
Final Single Point Energy	-802.26287489
CPCM Dielectric	-0.03722648	Eh
Nuclear Repulsion	1193.30621613	Eh
Dispersion correction	-0.012791031	Eh

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