eptc_CONF9_gas

Title:	eptc_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368183
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_CONF9_gas
S	-1.630676	-0.621249	-0.463920
O	-0.866062	1.678392	0.572048
N	0.674954	0.012801	0.698455
C	1.635101	0.852017	1.398697
C	1.054159	-1.357695	0.410595
C	2.820321	1.296916	0.548420
C	1.576674	-1.608507	-1.001885
C	-0.528068	0.537684	0.358415
C	2.421367	2.095654	-0.682783
C	1.891080	-3.081153	-1.217265
C	-3.111670	0.412470	-0.603754
C	-3.926736	0.475592	0.673113
H	1.996188	0.295873	2.269096
H	1.106893	1.725569	1.775372
H	0.209473	-2.022930	0.613091
H	1.824665	-1.635038	1.134583
H	3.468258	1.901808	1.188725
H	3.420972	0.430652	0.256451
H	0.834158	-1.279163	-1.731143
H	2.472004	-1.007664	-1.175571
H	1.821910	1.499726	-1.371178
H	1.831057	2.971119	-0.412574
H	3.301130	2.438487	-1.227228
H	2.642952	-3.438764	-0.511500
H	1.000410	-3.698172	-1.090679
H	2.274020	-3.260025	-2.221169
H	-2.807996	1.404305	-0.933473
H	-3.684382	-0.043215	-1.412626
H	-4.229051	-0.518118	1.000113
H	-3.359688	0.944845	1.473695
H	-4.829778	1.066738	0.511970

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	1.798640
S1	C11	1.811483
O2	C8	1.208757
N3	C8	1.355873
N3	C5	1.450834
N3	C4	1.454821
C4	H14	1.088109
C4	C6	1.525009
C4	H13	1.094200
C5	H15	1.094092
C5	C7	1.526771
C5	H16	1.093050
C6	H18	1.093819
C6	H17	1.093484
C6	C9	1.520857
C7	C10	1.521159
C7	H20	1.092152
C7	H19	1.091611
C9	H22	1.089916
C9	H23	1.089926
C9	H21	1.090122
C10	H26	1.089248
C10	H24	1.091468
C10	H25	1.090885
C11	H27	1.088425
C11	C12	1.516149
C11	H28	1.090835
C12	H31	1.091286
C12	H30	1.087508
C12	H29	1.088937

Total SCF energy

	Value	Units
Total Energy	-882.66122510	Eh
Nuclear Repulsion	879.92140019	Eh
Electronic Energy	-1762.58262529	Eh
One Electron Energy	-2953.63835951	Eh
Two Electron Energy	1191.05573421	Eh
Potential Energy	-1762.34025122	Eh
Kinetic Energy	879.67902612	Eh
Virial Ratio	2.00339010
Dispersion correction	-0.012878366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87771	-8.32956	0.54815
y	-2.07601	1.44939	-0.62662
z	-1.79690	1.78979	-0.00711
μ [Debye]			2.11623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.6612251	Eh
Final Single Point Energy	-882.67410346
Nuclear Repulsion	879.92140019	Eh
Dispersion correction	-0.012878366	Eh

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