esprocarb_CONF93_water

Title:	esprocarb_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367925
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_CONF93_water
S	-0.406114	2.242100	-0.552785
O	0.497309	0.097645	-1.778555
N	1.752054	0.772480	-0.013002
C	2.641935	-0.402996	-0.037069
C	1.909135	-1.756311	0.045905
C	3.628171	-0.311319	-1.195373
C	2.919265	-2.869135	0.317755
C	0.833442	-1.775460	1.127146
C	2.047812	1.788801	0.990631
C	0.720001	0.865259	-0.856716
C	1.453414	1.497106	2.354615
C	-1.912069	1.545398	-1.302773
C	-2.426736	0.361620	-0.538600
C	-2.919161	0.520524	0.756664
C	-2.400134	-0.914614	-1.092169
C	-3.362175	-0.572757	1.484678
C	-2.839641	-2.012872	-0.362471
C	-3.316687	-1.846466	0.929269
H	3.213609	-0.316631	0.891393
H	1.438266	-1.970427	-0.915133
H	3.143956	-0.479368	-2.157395
H	4.101099	0.671111	-1.218742
H	4.424276	-1.046764	-1.088925
H	3.628716	-2.999960	-0.499253
H	3.490100	-2.674923	1.229218
H	2.405078	-3.822170	0.450757
H	1.269071	-1.617608	2.116664
H	0.059053	-1.020137	0.984877
H	0.334599	-2.745734	1.142230
H	3.134409	1.861609	1.060194
H	1.726557	2.768100	0.633928
H	1.705062	2.302274	3.045225
H	0.367360	1.419673	2.305841
H	1.845102	0.568933	2.770771
H	-1.736765	1.313689	-2.351659
H	-2.621819	2.374041	-1.267518
H	-2.952054	1.508612	1.200872
H	-2.033679	-1.054351	-2.101088
H	-3.745337	-0.431795	2.487138
H	-2.804266	-2.999680	-0.805776
H	-3.656965	-2.701234	1.499209

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	1.804494
S1	C12	1.820927
O2	C10	1.220086
N3	C9	1.458650
N3	C4	1.474521
N3	C10	1.336261
C4	H19	1.093760
C4	C5	1.541214
C4	C6	1.524052
C5	C8	1.525308
C5	C7	1.527299
C5	H20	1.091402
C6	H22	1.090585
C6	H21	1.090042
C6	H23	1.089033
C7	H25	1.092857
C7	H26	1.091033
C7	H24	1.089926
C8	H27	1.092628
C8	H28	1.091069
C8	H29	1.091102
C9	H30	1.091253
C9	C11	1.516195
C9	H31	1.090627
C11	H34	1.090005
C11	H32	1.090213
C11	H33	1.089903
C12	H35	1.088385
C12	H36	1.091621
C12	C13	1.500058
C13	C14	1.394791
C13	C15	1.391373
C14	H37	1.083845
C14	C16	1.386192
C15	H38	1.082466
C15	C17	1.389891
C16	H39	1.082409
C16	C18	1.390282
C17	H40	1.082387
C17	C18	1.387031
C18	H41	1.082243

Solvation input


CPCM Dielectric	-0.02481204Eh
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	-1113.72400553	Eh
Nuclear Repulsion	1560.31125347	Eh
Electronic Energy	-2674.03525899	Eh
One Electron Energy	-4621.64575243	Eh
Two Electron Energy	1947.61049344	Eh
Potential Energy	-2223.37920121	Eh
Kinetic Energy	1109.65519569	Eh
Virial Ratio	2.00366673
Dispersion correction	-0.023108594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.72691	-14.95857	0.76834
y	-10.66276	10.94538	0.28262
z	9.25812	-7.79428	1.46384
μ [Debye]			4.26314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72400553	Eh
Final Single Point Energy	-1113.74711412
CPCM Dielectric	-0.02481204	Eh
Nuclear Repulsion	1560.31125347	Eh
Dispersion correction	-0.023108594	Eh

Report data

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