esprocarb_CONF110_gas

Title:	esprocarb_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368126
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF110_gas
S	-0.467957	1.947349	0.051431
O	0.369178	0.111628	1.736123
N	1.764302	0.484564	-0.021797
C	2.689270	-0.565130	0.424466
C	2.489286	-1.908392	-0.307369
C	4.138447	-0.093695	0.413682
C	1.080803	-2.462204	-0.115768
C	2.848968	-1.906433	-1.790962
C	2.072008	1.274024	-1.205068
C	0.644700	0.694090	0.712910
C	2.655902	2.651019	-0.915327
C	-1.948652	1.560766	1.030997
C	-2.674395	0.350712	0.524072
C	-3.396768	0.415568	-0.664966
C	-2.635422	-0.852302	1.219404
C	-4.068164	-0.694781	-1.147705
C	-3.308601	-1.966607	0.737103
C	-4.025392	-1.892462	-0.446428
H	2.434374	-0.752890	1.467359
H	3.183308	-2.595558	0.192019
H	4.267494	0.778738	1.053773
H	4.777994	-0.885335	0.805292
H	4.514365	0.158346	-0.578349
H	0.331828	-1.844382	-0.614278
H	1.007317	-3.464263	-0.541332
H	0.805825	-2.523935	0.936361
H	3.843876	-1.504021	-1.987798
H	2.837770	-2.926705	-2.176835
H	2.127340	-1.340252	-2.382149
H	2.776236	0.707792	-1.810044
H	1.173429	1.368491	-1.819438
H	2.827588	3.183211	-1.851720
H	1.986040	3.259561	-0.309208
H	3.609831	2.579601	-0.394567
H	-2.568640	2.454586	0.942796
H	-1.660400	1.459668	2.075610
H	-3.428587	1.344905	-1.221840
H	-2.067827	-0.919870	2.137498
H	-4.626022	-0.626858	-2.072591
H	-3.269265	-2.896088	1.289887
H	-4.549135	-2.761575	-0.822309

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.801726
S1	C12	1.816990
O2	C10	1.209189
N3	C9	1.455356
N3	C4	1.468528
N3	C10	1.355435
C4	C6	1.523969
C4	H19	1.089886
C4	C5	1.542702
C5	C7	1.525530
C5	H20	1.096928
C5	C8	1.526572
C6	H23	1.090396
C6	H22	1.090446
C6	H21	1.089729
C7	H24	1.091412
C7	H25	1.091159
C7	H26	1.089219
C8	H28	1.090861
C8	H27	1.091110
C8	H29	1.091242
C9	C11	1.523482
C9	H30	1.087452
C9	H31	1.092620
C11	H34	1.089161
C11	H33	1.089228
C11	H32	1.090659
C12	H36	1.088359
C12	H35	1.091366
C12	C13	1.499302
C13	C14	1.392782
C13	C15	1.390053
C14	H37	1.083877
C14	C16	1.384444
C15	C17	1.388330
C15	H38	1.081493
C16	H39	1.082235
C16	C18	1.388546
C17	H40	1.082152
C17	C18	1.385652
C18	H41	1.082105

Total SCF energy

	Value	Units
Total Energy	-1113.71743114	Eh
Nuclear Repulsion	1527.58658053	Eh
Electronic Energy	-2641.30401167	Eh
One Electron Energy	-4555.24277885	Eh
Two Electron Energy	1913.93876717	Eh
Potential Energy	-2223.40109637	Eh
Kinetic Energy	1109.68366522	Eh
Virial Ratio	2.00363506
Dispersion correction	-0.021082533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.52727	-18.88319	0.64408
y	-7.18888	7.18156	-0.00732
z	-7.42571	6.74524	-0.68047
μ [Debye]			2.38163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71743114	Eh
Final Single Point Energy	-1113.73851368
Nuclear Repulsion	1527.58658053	Eh
Dispersion correction	-0.021082533	Eh

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