esprocarb_CONF84_water

Title:	esprocarb_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367934
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_CONF84_water
S	-0.455965	1.864857	0.222908
O	0.564357	0.272118	-1.621261
N	1.925414	0.698972	0.142503
C	3.008171	-0.191689	-0.320373
C	2.581637	-1.648308	-0.580576
C	3.760177	0.442989	-1.484892
C	3.822585	-2.522322	-0.753446
C	1.718934	-2.209013	0.544209
C	2.182165	1.443483	1.371094
C	0.786677	0.812913	-0.549034
C	1.802464	0.689716	2.631525
C	-1.891928	1.562763	-0.851320
C	-2.763263	0.450825	-0.349601
C	-2.437113	-0.885642	-0.577900
C	-3.916814	0.744386	0.372369
C	-3.247401	-1.901513	-0.092927
C	-4.729446	-0.271815	0.858189
C	-4.396273	-1.598958	0.627860
H	3.692721	-0.232218	0.531407
H	2.014963	-1.698905	-1.512080
H	4.690831	-0.086908	-1.682849
H	3.171687	0.438314	-2.402195
H	4.023402	1.475737	-1.253477
H	4.402624	-2.258033	-1.637657
H	4.484194	-2.453673	0.113669
H	3.534000	-3.568748	-0.863306
H	0.785409	-1.661971	0.682467
H	1.453702	-3.246106	0.333127
H	2.255423	-2.196676	1.495837
H	3.245549	1.685728	1.383586
H	1.676884	2.409436	1.334033
H	0.743900	0.430406	2.636548
H	2.380540	-0.228418	2.734647
H	2.002148	1.308713	3.506356
H	-1.536853	1.387649	-1.865659
H	-2.439147	2.505443	-0.857206
H	-1.548057	-1.136337	-1.141501
H	-4.183854	1.778838	0.554023
H	-2.981514	-2.933804	-0.280691
H	-5.623829	-0.024581	1.415379
H	-5.027936	-2.392979	1.004123

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	1.801843
S1	C12	1.818575
O2	C10	1.221293
N3	C4	1.476446
N3	C9	1.459333
N3	C10	1.337134
C4	C6	1.524609
C4	C5	1.539927
C4	H19	1.093517
C5	H20	1.091503
C5	C7	1.527657
C5	C8	1.524398
C6	H23	1.090600
C6	H22	1.089856
C6	H21	1.089080
C7	H25	1.092853
C7	H26	1.091035
C7	H24	1.090011
C8	H29	1.092506
C8	H28	1.091085
C8	H27	1.090797
C9	H31	1.090756
C9	H30	1.090699
C9	C11	1.516913
C11	H34	1.090119
C11	H33	1.089851
C11	H32	1.089874
C12	C13	1.499117
C12	H35	1.088865
C12	H36	1.090013
C13	C15	1.392156
C13	C14	1.394503
C14	H37	1.082088
C14	C16	1.386997
C15	H38	1.083697
C15	C17	1.388905
C16	C18	1.389597
C16	H39	1.082394
C17	C18	1.387575
C17	H40	1.082361
C18	H41	1.082147

Solvation input


CPCM Dielectric	-0.02359516Eh
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	-1113.72521088	Eh
Nuclear Repulsion	1511.83196868	Eh
Electronic Energy	-2625.55717957	Eh
One Electron Energy	-4524.38403681	Eh
Two Electron Energy	1898.82685724	Eh
Potential Energy	-2223.37829730	Eh
Kinetic Energy	1109.65308641	Eh
Virial Ratio	2.00366973
Dispersion correction	-0.020709494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09224	-19.14553	0.94670
y	-10.25478	10.48197	0.22719
z	4.13110	-2.88107	1.25004
μ [Debye]			4.02733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72521088	Eh
Final Single Point Energy	-1113.74592038
CPCM Dielectric	-0.02359516	Eh
Nuclear Repulsion	1511.83196868	Eh
Dispersion correction	-0.020709494	Eh

Report data

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