ACETOHEXAMIDE_2

Title:	ACETOHEXAMIDE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286192
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H21N2O4S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
ACETOHEXAMIDE_2
C	4.134024	0.926395	0.062324
C	4.064843	-0.013764	-0.959003
C	3.055379	-0.962917	-0.972730
C	2.125609	-0.955678	0.057114
C	2.184824	-0.033864	1.098977
C	3.192196	0.907879	1.089466
H	4.799325	-0.020289	-1.752564
H	3.003113	-1.707179	-1.755565
H	1.472301	-0.066664	1.912386
H	3.276650	1.641310	1.880080
S	0.845139	-2.140400	0.035002
O	1.131200	-3.166205	-0.892587
O	0.404531	-2.408184	1.373078
N	-0.481609	-1.310544	-0.652675
C	-1.509850	-0.722811	0.006055
N	-2.380476	0.011649	-0.632781
H	-0.467007	-1.269097	-1.660625
H	-2.248463	0.156600	-1.621347
O	-1.655364	-0.873931	1.280240
H	-0.982728	-1.507268	1.628085
C	5.210626	1.994528	0.118582
C	6.306178	1.972384	-0.908870
H	6.837572	1.019364	-0.887976
H	5.894656	2.100735	-1.911930
H	7.001214	2.780342	-0.701260
O	5.153266	2.828388	0.984338
C	-3.598514	0.599767	-0.029945
C	-3.938316	1.882163	-0.779629
C	-4.750947	-0.399725	-0.054233
H	-3.344809	0.842862	1.002669
C	-5.210443	2.509913	-0.212043
H	-4.094757	1.646148	-1.839434
H	-3.103423	2.583577	-0.720231
C	-6.016831	0.236548	0.517077
H	-4.928370	-0.709567	-1.089521
H	-4.480468	-1.294416	0.510172
C	-6.374793	1.523575	-0.220244
H	-5.458360	3.402753	-0.786223
H	-5.019367	2.843674	0.812468
H	-6.837281	-0.478989	0.461408
H	-5.865133	0.451983	1.579391
H	-7.253839	1.982302	0.233008
H	-6.645735	1.287761	-1.254328

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C21	1.517612
C1	C6	1.393701
C1	C2	1.389890
C2	C3	1.385676
C2	H7	1.081317
C3	C4	1.387481
C3	H8	1.081429
C4	S11	1.744608
C4	C5	1.392381
C5	C6	1.379046
C5	H9	1.081850
C6	H10	1.081723
S11	N14	1.709333
S11	O13	1.433977
S11	O12	1.412278
N14	C15	1.355225
N14	H17	1.008907
C15	N16	1.305960
C15	O19	1.291340
N16	C27	1.480848
N16	H18	1.007820
O19	H20	0.987194
C21	C22	1.502126
C21	O26	1.203389
C22	H24	1.091766
C22	H23	1.091358
C22	H25	1.085805
C27	C29	1.525672
C27	C28	1.523821
C27	H30	1.090758
C28	C31	1.527917
C28	H32	1.096979
C28	H33	1.092042
C29	C34	1.527645
C29	H35	1.095127
C29	H36	1.091872
C31	C37	1.525988
C31	H39	1.094317
C31	H38	1.090096
C34	C37	1.525850
C34	H41	1.094502
C34	H40	1.090060
C37	H43	1.094691
C37	H42	1.090225

Total SCF energy

	Value	Units
Total Energy	-1392.73564841	Eh
Nuclear Repulsion	1961.29100775	Eh
Electronic Energy	-3354.02665616	Eh
One Electron Energy	-5777.87170540	Eh
Two Electron Energy	2423.84504924	Eh
Potential Energy	-2779.46692136	Eh
Kinetic Energy	1386.73127295	Eh
Virial Ratio	2.00432988
Dispersion correction	-0.019384542	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18968	26.63980	-1.54988
y	15.64221	-15.39586	0.24636
z	-5.97090	4.23363	-1.73727
μ [Debye]			5.95070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1392.73564841	Eh
Final Single Point Energy	-1392.76273179
Nuclear Repulsion	1961.29100775	Eh
Zero point vibrational energy	0.36007594	Eh
Dispersion correction	-0.019384542	Eh


Total enthalpy	-1392.38056266	Eh
Final Gibbs free energy	-1392.45094385	Eh

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