carbetamide_CONF29_octanol

Title:	carbetamide_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370138
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_CONF29_octanol
O	-0.939121	-1.386888	-0.167397
O	-3.710261	0.395366	1.137695
O	-0.059391	0.050120	1.324052
N	-2.622648	0.674314	-0.823504
N	1.189670	-0.874750	-0.361299
C	-2.197874	-1.324818	0.502523
C	-2.894114	0.017912	0.307822
C	-3.053966	-2.445629	-0.054875
C	-3.223571	1.950192	-1.159576
C	2.461526	-0.329264	-0.156009
C	-2.503847	3.132716	-0.534610
C	0.063835	-0.666577	0.357727
C	2.864022	0.306585	1.018165
C	3.379009	-0.477422	-1.198441
C	4.163878	0.782607	1.127273
C	4.672866	-0.003357	-1.071943
C	5.075955	0.633960	0.093885
H	-2.059651	-1.468588	1.576332
H	-4.025996	-2.442744	0.436663
H	-2.588880	-3.412906	0.135157
H	-3.214244	-2.338739	-1.128219
H	-3.211269	2.034778	-2.245935
H	-4.271078	1.939211	-0.858046
H	-1.934761	0.302353	-1.459177
H	-1.464035	3.181351	-0.860099
H	-2.517431	3.077364	0.554129
H	1.098190	-1.471765	-1.171855
H	2.189175	0.430166	1.849958
H	3.074041	-0.971405	-2.114227
H	4.462796	1.272304	2.045389
H	5.366719	-0.132113	-1.892692
H	6.086842	1.006296	0.195289
H	-2.990211	4.064358	-0.827039

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	1.341836
O1	C6	1.427272
O2	C7	1.223624
O3	C12	1.209390
N4	C9	1.449799
N4	C7	1.335835
N4	H24	1.007782
N5	C12	1.351976
N5	C10	1.399041
N5	H27	1.010840
C6	C7	1.524986
C6	H18	1.092173
C6	C8	1.516510
C8	H20	1.089973
C8	H21	1.090496
C8	H19	1.089248
C9	H22	1.089716
C9	H23	1.090097
C9	C11	1.518864
C10	C14	1.396564
C10	C13	1.394630
C11	H25	1.090650
C11	H33	1.090881
C11	H26	1.090230
C13	C15	1.388570
C13	H28	1.078226
C14	C16	1.383765
C14	H29	1.084292
C15	H30	1.082632
C15	C17	1.386316
C16	C17	1.388455
C16	H31	1.082423
C17	H32	1.082039

Solvation input


CPCM Dielectric	-0.03788334Eh
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	-802.25007037	Eh
Nuclear Repulsion	1199.34815560	Eh
Electronic Energy	-2001.59822597	Eh
One Electron Energy	-3472.32403960	Eh
Two Electron Energy	1470.72581363	Eh
Potential Energy	-1601.02145094	Eh
Kinetic Energy	798.77138057	Eh
Virial Ratio	2.00435505
Dispersion correction	-0.012994672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98278	7.16221	1.17943
y	4.34727	-5.37397	-1.02671
z	-5.70428	2.89259	-2.81169
μ [Debye]			8.17763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.25007037	Eh
Final Single Point Energy	-802.26306504
CPCM Dielectric	-0.03788334	Eh
Nuclear Repulsion	1199.3481556	Eh
Dispersion correction	-0.012994672	Eh

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