esprocarb_CONF50_gas

Title:	esprocarb_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368097
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_CONF50_gas
S	-0.430638	1.495788	0.865925
O	0.361511	-1.021058	0.886488
N	1.757729	0.406709	-0.187659
C	2.675087	-0.660297	-0.617563
C	3.454495	-1.273510	0.559564
C	1.990941	-1.692871	-1.511268
C	4.503315	-2.263329	0.058112
C	4.125203	-0.193663	1.402751
C	2.050166	1.756267	-0.641252
C	0.644142	0.092889	0.506738
C	1.512848	2.052993	-2.032451
C	-1.836762	0.623019	1.622929
C	-2.856303	0.181572	0.617777
C	-2.831741	-1.105560	0.089367
C	-3.841638	1.065400	0.187379
C	-3.774281	-1.497838	-0.849576
C	-4.783557	0.675163	-0.750726
C	-4.751704	-0.609763	-1.273484
H	3.411901	-0.143373	-1.242506
H	2.746235	-1.816629	1.189590
H	1.380701	-2.390236	-0.942505
H	1.348844	-1.199303	-2.241171
H	2.734052	-2.263837	-2.066617
H	5.197127	-1.788593	-0.641019
H	5.094442	-2.645770	0.891072
H	4.061487	-3.124385	-0.442384
H	4.669328	-0.639815	2.236167
H	4.848614	0.377704	0.814319
H	3.406517	0.507742	1.825920
H	1.666105	2.481513	0.077868
H	3.134209	1.882105	-0.618040
H	0.428262	1.954557	-2.058466
H	1.767337	3.070202	-2.331457
H	1.935283	1.373794	-2.774013
H	-2.263165	1.343597	2.322047
H	-1.444017	-0.210919	2.202511
H	-2.065409	-1.798223	0.410543
H	-3.871684	2.070925	0.591194
H	-3.743797	-2.502406	-1.251862
H	-5.545172	1.373820	-1.072327
H	-5.487687	-0.917601	-2.004647

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	1.803411
S1	C12	1.819881
O2	C10	1.210359
N3	C9	1.453469
N3	C4	1.471348
N3	C10	1.349350
C4	C6	1.527407
C4	C5	1.539199
C4	H19	1.095746
C5	C8	1.525412
C5	C7	1.526833
C5	H20	1.092494
C6	H23	1.089325
C6	H22	1.090255
C6	H21	1.087291
C7	H25	1.090649
C7	H24	1.093405
C7	H26	1.089553
C8	H29	1.089748
C8	H28	1.093634
C8	H27	1.090736
C9	C11	1.520589
C9	H31	1.091569
C9	H30	1.091155
C11	H33	1.090359
C11	H34	1.090723
C11	H32	1.089354
C12	H35	1.090788
C12	C13	1.498222
C12	H36	1.088860
C13	C15	1.391862
C13	C14	1.391592
C14	C16	1.387039
C14	H37	1.081758
C15	H38	1.083997
C15	C17	1.385474
C16	H39	1.082553
C16	C18	1.386986
C17	H40	1.082408
C17	C18	1.387561
C18	H41	1.082143

Total SCF energy

	Value	Units
Total Energy	-1113.71972009	Eh
Nuclear Repulsion	1498.67610711	Eh
Electronic Energy	-2612.39582720	Eh
One Electron Energy	-4497.36551482	Eh
Two Electron Energy	1884.96968762	Eh
Potential Energy	-2223.39800061	Eh
Kinetic Energy	1109.67828052	Eh
Virial Ratio	2.00364199
Dispersion correction	-0.019887178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.35411	-21.76239	0.59171
y	-4.59298	5.04926	0.45628
z	-6.74080	6.24884	-0.49196
μ [Debye]			2.27394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71972009	Eh
Final Single Point Energy	-1113.73960727
Nuclear Repulsion	1498.67610711	Eh
Dispersion correction	-0.019887178	Eh

Report data

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