esprocarb_CONF111_gas

Title:	esprocarb_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368125
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_CONF111_gas
S	-0.464690	1.979786	0.061138
O	0.345038	0.114951	1.725460
N	1.748545	0.487377	-0.026829
C	2.657124	-0.582040	0.405449
C	2.433003	-1.912828	-0.342792
C	4.113751	-0.133616	0.397475
C	1.016332	-2.446705	-0.153383
C	2.787698	-1.896396	-1.827568
C	2.066694	1.285521	-1.201213
C	0.631640	0.704372	0.709543
C	2.668821	2.650837	-0.894358
C	-1.953319	1.579903	1.022140
C	-2.650418	0.349281	0.523594
C	-3.285717	0.356467	-0.715806
C	-2.670809	-0.816181	1.280305
C	-3.931147	-0.773920	-1.187126
C	-3.319137	-1.950440	0.810265
C	-3.949367	-1.933814	-0.423493
H	2.400988	-0.777942	1.446557
H	3.117831	-2.617325	0.145036
H	4.741086	-0.939735	0.778643
H	4.491844	0.123922	-0.592061
H	4.258016	0.729012	1.047353
H	0.276584	-1.810504	-0.642230
H	0.924958	-3.441908	-0.591257
H	0.742606	-2.516593	0.898291
H	3.787977	-1.506919	-2.023170
H	2.758848	-2.910848	-2.227533
H	2.072509	-1.310735	-2.407332
H	2.762798	0.716911	-1.813297
H	1.169132	1.399620	-1.813592
H	2.005174	3.260813	-0.283025
H	3.619514	2.559862	-0.370926
H	2.850773	3.191942	-1.823548
H	-2.586800	2.461720	0.908825
H	-1.683658	1.499902	2.073618
H	-3.266942	1.255484	-1.320949
H	-2.166467	-0.839630	2.236817
H	-4.421156	-0.751403	-2.151778
H	-3.325631	-2.850974	1.410472
H	-4.452827	-2.818597	-0.790707

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	1.802512
S1	C12	1.816438
O2	C10	1.208985
N3	C9	1.455139
N3	C4	1.468344
N3	C10	1.355289
C4	C6	1.524110
C4	H19	1.089903
C4	C5	1.543079
C5	C7	1.525732
C5	H20	1.096942
C5	C8	1.526643
C6	H22	1.090166
C6	H21	1.090260
C6	H23	1.089624
C7	H24	1.091307
C7	H25	1.091106
C7	H26	1.088958
C8	H28	1.090833
C8	H27	1.091105
C8	H29	1.091156
C9	C11	1.523419
C9	H30	1.087440
C9	H31	1.092540
C11	H33	1.089071
C11	H32	1.089140
C11	H34	1.090548
C12	H36	1.088450
C12	H35	1.091668
C12	C13	1.499642
C13	C14	1.392756
C13	C15	1.389723
C14	H37	1.083874
C14	C16	1.384376
C15	C17	1.388456
C15	H38	1.081585
C16	H39	1.082206
C16	C18	1.388820
C17	H40	1.082244
C17	C18	1.385505
C18	H41	1.082201

Total SCF energy

	Value	Units
Total Energy	-1113.71722799	Eh
Nuclear Repulsion	1531.02939650	Eh
Electronic Energy	-2644.74662449	Eh
One Electron Energy	-4562.14894197	Eh
Two Electron Energy	1917.40231748	Eh
Potential Energy	-2223.40149467	Eh
Kinetic Energy	1109.68426668	Eh
Virial Ratio	2.00363433
Dispersion correction	-0.021205121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.29510	-18.65258	0.64251
y	-7.28696	7.27094	-0.01603
z	-7.55918	6.88082	-0.67837
μ [Debye]			2.37527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71722799	Eh
Final Single Point Energy	-1113.73843311
Nuclear Repulsion	1531.0293965	Eh
Dispersion correction	-0.021205121	Eh

Report data

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