esprocarb_CONF55_water

Title:	esprocarb_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367952
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_CONF55_water
S	-0.457503	1.751546	0.446257
O	0.445878	-0.399229	1.680607
N	1.884365	0.540590	0.190524
C	2.961692	-0.411671	0.512601
C	3.184850	-1.422334	-0.623725
C	4.232510	0.329550	0.917202
C	4.307143	-2.394768	-0.271663
C	1.914133	-2.203270	-0.941109
C	2.109047	1.510046	-0.878408
C	0.714135	0.448198	0.841842
C	1.494504	1.143973	-2.220711
C	-1.926593	1.217139	1.377468
C	-2.863384	0.381042	0.558634
C	-2.665098	-0.989939	0.404917
C	-3.951623	0.975257	-0.074917
C	-3.535699	-1.746550	-0.365595
C	-4.823699	0.219604	-0.846925
C	-4.617957	-1.144711	-0.995012
H	2.622481	-0.971131	1.384221
H	3.494614	-0.872057	-1.519832
H	4.909806	-0.347059	1.435266
H	4.774615	0.739457	0.063929
H	4.006924	1.145494	1.603018
H	4.099003	-2.914898	0.666651
H	4.409581	-3.152451	-1.049858
H	5.273650	-1.901447	-0.173356
H	1.080112	-1.559730	-1.221608
H	2.086623	-2.887746	-1.773079
H	1.599588	-2.802360	-0.083614
H	1.761093	2.494664	-0.557830
H	3.185201	1.619502	-0.996639
H	0.419151	0.986242	-2.154016
H	1.665897	1.959998	-2.923530
H	1.946102	0.246867	-2.641339
H	-2.409809	2.144729	1.683591
H	-1.598919	0.707900	2.281092
H	-1.828327	-1.473382	0.891375
H	-4.120787	2.039393	0.040163
H	-3.369795	-2.810787	-0.471919
H	-5.666858	0.697443	-1.328616
H	-5.298029	-1.736635	-1.593491

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	1.796647
S1	C12	1.819607
O2	C10	1.222138
N3	C9	1.460460
N3	C4	1.473488
N3	C10	1.342457
C4	H19	1.089854
C4	C5	1.537035
C4	C6	1.525808
C5	C7	1.526145
C5	H20	1.096251
C5	C8	1.524898
C6	H21	1.088540
C6	H22	1.090860
C6	H23	1.089494
C7	H24	1.092836
C7	H26	1.089571
C7	H25	1.090947
C8	H29	1.092312
C8	H28	1.091070
C8	H27	1.090144
C9	H30	1.092390
C9	H31	1.088148
C9	C11	1.521003
C11	H32	1.088904
C11	H33	1.090517
C11	H34	1.088884
C12	H36	1.087764
C12	H35	1.089785
C12	C13	1.499041
C13	C14	1.393749
C13	C15	1.392387
C14	C16	1.387118
C14	H37	1.081917
C15	H38	1.083626
C15	C17	1.388353
C16	C18	1.389121
C16	H39	1.082326
C17	C18	1.387665
C17	H40	1.082254
C18	H41	1.082150

Solvation input


CPCM Dielectric	-0.02379042Eh
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	-1113.72662282	Eh
Nuclear Repulsion	1500.49761386	Eh
Electronic Energy	-2614.22423668	Eh
One Electron Energy	-4501.58855342	Eh
Two Electron Energy	1887.36431674	Eh
Potential Energy	-2223.38328651	Eh
Kinetic Energy	1109.65666369	Eh
Virial Ratio	2.00366776
Dispersion correction	-0.020140192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.61054	-20.63023	0.98031
y	-8.12764	8.76649	0.63885
z	-8.23489	7.09245	-1.14244
μ [Debye]			4.15667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72662282	Eh
Final Single Point Energy	-1113.74676301
CPCM Dielectric	-0.02379042	Eh
Nuclear Repulsion	1500.49761386	Eh
Dispersion correction	-0.020140192	Eh

Report data

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