esprocarb_CONF49_gas

Title:	esprocarb_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368099
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_CONF49_gas
S	-0.438429	1.483903	0.840793
O	0.378026	-1.026469	0.870380
N	1.775977	0.415957	-0.180079
C	2.698753	-0.644284	-0.615418
C	3.467588	-1.276106	0.558601
C	2.023587	-1.663923	-1.530848
C	4.530568	-2.245935	0.047410
C	4.118973	-0.210106	1.433653
C	2.068783	1.770452	-0.618519
C	0.655438	0.091335	0.498129
C	1.548150	2.078209	-2.013511
C	-1.838768	0.607750	1.604724
C	-2.871761	0.177369	0.608304
C	-2.804892	-1.074515	0.003626
C	-3.914267	1.032786	0.265894
C	-3.760967	-1.458297	-0.924093
C	-4.870998	0.650093	-0.661211
C	-4.796082	-0.598373	-1.260480
H	3.441224	-0.117280	-1.225080
H	2.756442	-1.838953	1.167745
H	1.388849	-1.160417	-2.260526
H	2.772350	-2.227000	-2.086663
H	1.407696	-2.369701	-0.978293
H	5.228655	-1.749742	-0.632172
H	5.114893	-2.643145	0.878133
H	4.102175	-3.098590	-0.478264
H	3.389202	0.472974	1.867472
H	4.661037	-0.670628	2.260493
H	4.841024	0.383478	0.865818
H	1.673633	2.487647	0.102551
H	3.151833	1.899303	-0.580258
H	1.981358	1.406447	-2.755629
H	0.464163	1.978349	-2.054411
H	1.804504	3.098324	-2.300219
H	-2.255600	1.320409	2.316988
H	-1.439564	-0.232470	2.170033
H	-1.996518	-1.746103	0.259141
H	-3.978955	2.009913	0.730541
H	-3.697035	-2.435085	-1.385875
H	-5.676804	1.326821	-0.914056
H	-5.542500	-0.900412	-1.983423

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	1.803666
S1	C12	1.819941
O2	C10	1.210378
N3	C9	1.453486
N3	C4	1.471444
N3	C10	1.349427
C4	C6	1.527588
C4	C5	1.539034
C4	H19	1.095757
C5	C8	1.525246
C5	C7	1.527027
C5	H20	1.092512
C6	H22	1.089326
C6	H21	1.090340
C6	H23	1.087548
C7	H25	1.090556
C7	H24	1.093327
C7	H26	1.089438
C8	H27	1.089662
C8	H29	1.093680
C8	H28	1.090678
C9	C11	1.520452
C9	H31	1.091359
C9	H30	1.091079
C11	H34	1.090208
C11	H32	1.090721
C11	H33	1.089345
C12	C13	1.498384
C12	H35	1.090391
C12	H36	1.088535
C13	C15	1.391331
C13	C14	1.391877
C14	C16	1.386373
C14	H37	1.081567
C15	C17	1.386114
C15	H38	1.083909
C16	H39	1.082333
C16	C18	1.387115
C17	H40	1.082227
C17	C18	1.386868
C18	H41	1.082134

Total SCF energy

	Value	Units
Total Energy	-1113.71969754	Eh
Nuclear Repulsion	1496.97468110	Eh
Electronic Energy	-2610.69437864	Eh
One Electron Energy	-4493.94585951	Eh
Two Electron Energy	1883.25148087	Eh
Potential Energy	-2223.40220167	Eh
Kinetic Energy	1109.68250412	Eh
Virial Ratio	2.00363815
Dispersion correction	-0.019859884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51452	-21.91732	0.59720
y	-4.47849	4.94364	0.46515
z	-6.59572	6.11791	-0.47782
μ [Debye]			2.27534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71969754	Eh
Final Single Point Energy	-1113.73955743
Nuclear Repulsion	1496.9746811	Eh
Dispersion correction	-0.019859884	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License