esprocarb_CONF18_water

Title:	esprocarb_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367976
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_CONF18_water
S	-0.477250	2.062330	0.241720
O	0.405748	0.152965	1.815331
N	1.737112	0.596082	0.028151
C	2.633858	-0.532039	0.329738
C	2.371118	-1.715699	-0.622859
C	4.087981	-0.080413	0.337804
C	3.152491	-2.947533	-0.173913
C	0.887198	-2.058004	-0.726144
C	1.955583	1.326521	-1.215731
C	0.651682	0.779638	0.795713
C	2.586749	2.696024	-1.031746
C	-1.989016	1.542590	1.113872
C	-2.628408	0.344436	0.478078
C	-3.327497	0.481814	-0.720546
C	-2.528894	-0.919388	1.053364
C	-3.909408	-0.617504	-1.332175
C	-3.103433	-2.024227	0.436818
C	-3.794182	-1.877747	-0.757163
H	2.388697	-0.861541	1.338968
H	2.727798	-1.440248	-1.622275
H	4.227176	0.777496	0.995181
H	4.727488	-0.877832	0.713349
H	4.450389	0.186188	-0.656399
H	4.230837	-2.791303	-0.187893
H	2.870605	-3.242566	0.839845
H	2.942501	-3.792317	-0.831247
H	0.291408	-1.236020	-1.126064
H	0.744180	-2.908699	-1.394285
H	0.471880	-2.334545	0.245365
H	2.599142	0.715975	-1.847099
H	1.013655	1.414010	-1.760219
H	1.974040	3.355026	-0.416072
H	3.570782	2.624296	-0.569297
H	2.708548	3.174049	-2.004047
H	-2.641684	2.414250	1.044296
H	-1.767950	1.386042	2.168010
H	-3.418354	1.459905	-1.178407
H	-2.005921	-1.045352	1.992085
H	-4.453775	-0.492069	-2.259180
H	-3.014233	-3.000076	0.896566
H	-4.244616	-2.737792	-1.235363

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	1.796300
S1	C12	1.821048
O2	C10	1.221812
N3	C9	1.458942
N3	C4	1.472333
N3	C10	1.342014
C4	C6	1.522664
C4	H19	1.089597
C4	C5	1.541922
C5	C8	1.526388
C5	H20	1.096324
C5	C7	1.526274
C6	H23	1.091263
C6	H22	1.088981
C6	H21	1.089737
C7	H26	1.090800
C7	H24	1.089694
C7	H25	1.092799
C8	H29	1.092151
C8	H27	1.091128
C8	H28	1.091123
C9	C11	1.519131
C9	H30	1.088834
C9	H31	1.091490
C11	H33	1.089644
C11	H32	1.090298
C11	H34	1.090281
C12	H36	1.088386
C12	H35	1.091150
C12	C13	1.499543
C13	C14	1.394381
C13	C15	1.392160
C14	H37	1.083768
C14	C16	1.386077
C15	H38	1.081926
C15	C17	1.389566
C16	H39	1.082316
C16	C18	1.390010
C17	H40	1.082408
C17	C18	1.387149
C18	H41	1.082240

Solvation input


CPCM Dielectric	-0.02455677Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.72689119	Eh
Nuclear Repulsion	1530.27680083	Eh
Electronic Energy	-2644.00369201	Eh
One Electron Energy	-4561.36937242	Eh
Two Electron Energy	1917.36568040	Eh
Potential Energy	-2223.37911089	Eh
Kinetic Energy	1109.65221970	Eh
Virial Ratio	2.00367203
Dispersion correction	-0.021392557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11282	-18.32568	0.78714
y	-8.76023	8.85073	0.09049
z	-6.88480	5.37636	-1.50844
μ [Debye]			4.33090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72689119	Eh
Final Single Point Energy	-1113.74828374
CPCM Dielectric	-0.02455677	Eh
Nuclear Repulsion	1530.27680083	Eh
Dispersion correction	-0.021392557	Eh

Report data

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