esprocarb_CONF104_gas

Title:	esprocarb_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368129
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_CONF104_gas
S	-0.474175	1.864009	-0.015498
O	0.402085	0.094129	1.722805
N	1.807218	0.483232	-0.023272
C	2.763825	-0.522657	0.456481
C	2.623951	-1.886438	-0.251454
C	4.195007	0.001858	0.456686
C	1.234580	-2.488505	-0.066047
C	3.003022	-1.898428	-1.730036
C	2.103701	1.264228	-1.214959
C	0.670166	0.665926	0.690835
C	2.636350	2.664478	-0.938524
C	-1.935956	1.520558	1.009195
C	-2.724467	0.345287	0.515931
C	-3.575376	0.484883	-0.577386
C	-2.615334	-0.899771	1.126007
C	-4.302213	-0.593791	-1.052751
C	-3.343468	-1.981560	0.650828
C	-4.187037	-1.833318	-0.438889
H	2.501499	-0.699520	1.499423
H	3.336377	-2.537493	0.269894
H	4.283868	0.888952	1.083275
H	4.856896	-0.759351	0.870558
H	4.575322	0.250532	-0.534372
H	0.949712	-2.541057	0.983874
H	0.471085	-1.906712	-0.585138
H	1.202680	-3.499917	-0.474105
H	3.983416	-1.459743	-1.922431
H	3.038130	-2.925356	-2.096253
H	2.267040	-1.373214	-2.340979
H	2.833101	0.712808	-1.803642
H	1.210564	1.319288	-1.842103
H	3.586269	2.633505	-0.406750
H	2.799041	3.190610	-1.879800
H	1.938026	3.255266	-0.347519
H	-2.524807	2.437354	0.953064
H	-1.612996	1.396835	2.041210
H	-3.667363	1.449102	-1.063995
H	-1.951245	-1.024038	1.970426
H	-4.960957	-0.467131	-1.901989
H	-3.249659	-2.944135	1.136419
H	-4.755230	-2.677350	-0.807303

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	1.801062
S1	C12	1.817899
O2	C10	1.209868
N3	C9	1.455326
N3	C4	1.468698
N3	C10	1.355069
C4	C6	1.524270
C4	H19	1.089873
C4	C5	1.542931
C5	C7	1.525520
C5	C8	1.526448
C5	H20	1.096917
C6	H23	1.090263
C6	H21	1.089700
C6	H22	1.090333
C7	H25	1.091267
C7	H26	1.091093
C7	H24	1.089149
C8	H27	1.091161
C8	H28	1.090838
C8	H29	1.091224
C9	H31	1.092719
C9	C11	1.523427
C9	H30	1.087491
C11	H33	1.090543
C11	H32	1.089077
C11	H34	1.089024
C12	H36	1.088423
C12	H35	1.091060
C12	C13	1.498773
C13	C14	1.392435
C13	C15	1.390781
C14	H37	1.083960
C14	C16	1.384847
C15	C17	1.387891
C15	H38	1.081434
C16	H39	1.082216
C16	C18	1.387991
C17	H40	1.082197
C17	C18	1.386026
C18	H41	1.082110

Total SCF energy

	Value	Units
Total Energy	-1113.71776772	Eh
Nuclear Repulsion	1520.39736836	Eh
Electronic Energy	-2634.11513608	Eh
One Electron Energy	-4540.83060768	Eh
Two Electron Energy	1906.71547160	Eh
Potential Energy	-2223.40169043	Eh
Kinetic Energy	1109.68392271	Eh
Virial Ratio	2.00363513
Dispersion correction	-0.020800791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.13209	-19.46434	0.66776
y	-6.77913	6.80129	0.02216
z	-6.97938	6.31524	-0.66414
μ [Debye]			2.39453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71776772	Eh
Final Single Point Energy	-1113.73856852
Nuclear Repulsion	1520.39736836	Eh
Dispersion correction	-0.020800791	Eh

Report data

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