prosulfocarb_CONF200_gas

Title:	prosulfocarb_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366091
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF200_gas
S	0.153652	0.541735	1.597890
O	-0.010886	1.560494	-0.825912
N	-1.843837	0.410070	-0.181573
C	-2.585513	-0.366589	0.793968
C	-2.490590	0.684726	-1.460131
C	-3.674619	0.422740	1.514731
C	-1.945274	-0.137946	-2.623334
C	-0.600242	0.905348	0.002381
C	-3.161231	1.611991	2.310882
C	-1.997034	-1.641319	-2.397031
C	1.879819	0.939957	1.186974
C	2.541450	-0.131283	0.373222
C	2.893077	-1.342710	0.963499
C	2.802060	0.056069	-0.979343
C	3.490711	-2.346207	0.220190
C	3.401991	-0.948743	-1.725896
C	3.745612	-2.151975	-1.130860
H	-1.891555	-0.796987	1.517309
H	-3.035377	-1.217355	0.276279
H	-2.408668	1.748049	-1.690225
H	-3.554036	0.473691	-1.329731
H	-4.422395	0.758943	0.790383
H	-4.196571	-0.272088	2.178172
H	-2.533198	0.123426	-3.507752
H	-0.921214	0.170606	-2.833834
H	-2.449736	1.304998	3.077639
H	-2.659606	2.339182	1.672295
H	-3.983104	2.127457	2.807584
H	-3.013493	-1.987452	-2.197205
H	-1.638397	-2.178347	-3.274957
H	-1.367105	-1.941539	-1.559050
H	1.907431	1.908601	0.691431
H	2.364299	1.050474	2.158682
H	2.688567	-1.503646	2.015704
H	2.523111	0.987919	-1.451983
H	3.758126	-3.281716	0.694039
H	3.597561	-0.789400	-2.778307
H	4.210657	-2.935483	-1.714662

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	C11	1.818539
S1	C8	1.801727
O2	C8	1.209391
N3	C5	1.458916
N3	C4	1.450849
N3	C8	1.351173
C4	H18	1.090891
C4	H19	1.092786
C4	C6	1.526005
C5	H20	1.091013
C5	H21	1.091997
C5	C7	1.525516
C6	C9	1.520441
C6	H22	1.094021
C6	H23	1.093332
C7	H24	1.093693
C7	C10	1.521191
C7	H25	1.090052
C9	H27	1.090059
C9	H28	1.089905
C9	H26	1.090131
C10	H31	1.090484
C10	H29	1.092212
C10	H30	1.089850
C11	H32	1.088392
C11	H33	1.091399
C11	C12	1.499167
C12	C14	1.390126
C12	C13	1.392704
C13	C15	1.384442
C13	H34	1.083910
C14	H35	1.081455
C14	C16	1.388130
C15	H36	1.082230
C15	C17	1.388538
C16	C17	1.385608
C16	H37	1.082223
C17	H38	1.082117

Total SCF energy

	Value	Units
Total Energy	-1074.40207124	Eh
Nuclear Repulsion	1374.25514875	Eh
Electronic Energy	-2448.65721998	Eh
One Electron Energy	-4196.71794114	Eh
Two Electron Energy	1748.06072115	Eh
Potential Energy	-2144.99095942	Eh
Kinetic Energy	1070.58888818	Eh
Virial Ratio	2.00356176
Dispersion correction	-0.017875423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.03778	16.24400	-0.79377
y	-2.93353	2.41769	-0.51584
z	-3.89234	4.05186	0.15952
μ [Debye]			2.44015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40207124	Eh
Final Single Point Energy	-1074.41994666
Nuclear Repulsion	1374.25514875	Eh
Dispersion correction	-0.017875423	Eh

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