esprocarb_CONF36_water

Title:	esprocarb_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367963
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_CONF36_water
S	-0.505640	1.876560	-0.058270
O	0.578402	0.013777	-1.576292
N	1.792011	0.570865	0.256532
C	2.882806	-0.372452	-0.052624
C	2.427871	-1.839994	0.032645
C	3.617736	-0.020757	-1.341759
C	3.628030	-2.773790	-0.087220
C	1.680231	-2.113853	1.333341
C	1.968764	1.407692	1.436018
C	0.733451	0.666976	-0.555746
C	2.765502	2.668262	1.149462
C	-1.897975	1.403688	-1.131265
C	-2.755353	0.334261	-0.524010
C	-3.853330	0.684175	0.258965
C	-2.471320	-1.017433	-0.712136
C	-4.648300	-0.291773	0.844483
C	-3.263685	-1.994407	-0.125644
C	-4.354332	-1.635670	0.655832
H	3.595032	-0.225267	0.763512
H	1.757464	-2.054535	-0.803282
H	3.075301	-0.322745	-2.236281
H	3.802821	1.052484	-1.399037
H	4.588749	-0.513167	-1.363293
H	3.315762	-3.810973	0.044737
H	4.112432	-2.706752	-1.061455
H	4.379675	-2.556899	0.675923
H	2.311582	-1.908913	2.202106
H	0.774382	-1.513558	1.430633
H	1.379335	-3.161150	1.388433
H	0.997801	1.655853	1.866001
H	2.471567	0.806157	2.193035
H	3.767903	2.431839	0.790793
H	2.272774	3.286013	0.397505
H	2.868074	3.261793	2.057999
H	-1.513059	1.124884	-2.109809
H	-2.465221	2.325377	-1.257081
H	-4.090139	1.731161	0.409091
H	-1.628332	-1.311357	-1.323103
H	-5.499814	-0.001704	1.446547
H	-3.029462	-3.039451	-0.283109
H	-4.973351	-2.398309	1.110194

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	1.801644
S1	C12	1.820308
O2	C10	1.221566
N3	C9	1.456952
N3	C4	1.474876
N3	C10	1.337753
C4	H19	1.093164
C4	C5	1.538803
C4	C6	1.525018
C5	C8	1.525049
C5	C7	1.525360
C5	H20	1.092816
C6	H22	1.090589
C6	H21	1.088854
C6	H23	1.088943
C7	H25	1.090079
C7	H24	1.091179
C7	H26	1.092886
C8	H27	1.093324
C8	H28	1.091046
C8	H29	1.091057
C9	C11	1.518533
C9	H31	1.089830
C9	H30	1.090522
C11	H32	1.090572
C11	H34	1.090064
C11	H33	1.090796
C12	C13	1.499176
C12	H35	1.087860
C12	H36	1.089545
C13	C14	1.393213
C13	C15	1.393967
C14	H37	1.083880
C14	C16	1.388266
C15	H38	1.081804
C15	C17	1.387910
C16	H39	1.082450
C16	C18	1.388548
C17	H40	1.082484
C17	C18	1.388851
C18	H41	1.082242

Solvation input


CPCM Dielectric	-0.02345508Eh
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	-1113.72497946	Eh
Nuclear Repulsion	1507.74737036	Eh
Electronic Energy	-2621.47234982	Eh
One Electron Energy	-4516.23861517	Eh
Two Electron Energy	1894.76626535	Eh
Potential Energy	-2223.38101414	Eh
Kinetic Energy	1109.65603468	Eh
Virial Ratio	2.00366685
Dispersion correction	-0.020344401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.08386	-20.26933	0.81452
y	-7.55083	7.86446	0.31363
z	4.96691	-3.64576	1.32115
μ [Debye]			4.02477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72497946	Eh
Final Single Point Energy	-1113.74532386
CPCM Dielectric	-0.02345508	Eh
Nuclear Repulsion	1507.74737036	Eh
Dispersion correction	-0.020344401	Eh

Report data

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