eptc_CONF4_gas

Title:	eptc_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368193
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF4_gas
S	-1.268556	1.272127	-0.333818
O	-1.002156	-0.825770	1.231249
N	0.885461	-0.242058	0.119369
C	1.590695	0.590536	-0.835493
C	1.642661	-1.334102	0.713226
C	2.554963	1.590297	-0.201954
C	1.806118	-2.539620	-0.207986
C	-0.420272	-0.102753	0.456532
C	1.892215	2.591767	0.730440
C	0.492427	-3.168566	-0.646243
C	-2.960087	0.938669	0.223842
C	-3.647587	-0.168278	-0.551835
H	0.873057	1.114941	-1.467540
H	2.145184	-0.065461	-1.512608
H	1.148114	-1.634591	1.634851
H	2.627925	-0.953523	0.994369
H	3.343839	1.053888	0.332976
H	3.058241	2.116545	-1.017385
H	2.394006	-2.263073	-1.088320
H	2.410246	-3.276841	0.327843
H	1.405857	2.097184	1.571122
H	2.628277	3.283814	1.139436
H	1.132534	3.179038	0.214596
H	0.673466	-4.058051	-1.249973
H	-0.116621	-3.460052	0.208870
H	-0.099842	-2.481343	-1.250711
H	-2.936570	0.725143	1.291008
H	-3.477127	1.890076	0.089748
H	-3.141904	-1.120029	-0.404196
H	-4.678017	-0.282117	-0.210773
H	-3.668879	0.050013	-1.618868

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	C8	1.798481
S1	C11	1.812031
O2	C8	1.208937
N3	C4	1.449941
N3	C5	1.455534
N3	C8	1.355737
C4	C6	1.526665
C4	H14	1.093743
C4	H13	1.090637
C5	H16	1.092990
C5	H15	1.088238
C5	C7	1.525983
C6	H17	1.093714
C6	H18	1.093231
C6	C9	1.520374
C7	H20	1.093425
C7	H19	1.094111
C7	C10	1.520995
C9	H22	1.089951
C9	H21	1.089909
C9	H23	1.089999
C10	H24	1.090160
C10	H26	1.090156
C10	H25	1.089551
C11	C12	1.516464
C11	H28	1.091094
C11	H27	1.088572
C12	H31	1.089341
C12	H29	1.087815
C12	H30	1.091361

Total SCF energy

	Value	Units
Total Energy	-882.66054032	Eh
Nuclear Repulsion	888.05211997	Eh
Electronic Energy	-1770.71266028	Eh
One Electron Energy	-2969.95887154	Eh
Two Electron Energy	1199.24621126	Eh
Potential Energy	-1762.33628975	Eh
Kinetic Energy	879.67574943	Eh
Virial Ratio	2.00339306
Dispersion correction	-0.013367588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68536	-5.01590	0.66946
y	-3.95975	4.13905	0.17930
z	-2.31412	1.83792	-0.47620
μ [Debye]			2.13736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66054032	Eh
Final Single Point Energy	-882.67390791
Nuclear Repulsion	888.05211997	Eh
Dispersion correction	-0.013367588	Eh

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