prosulfocarb_CONF102_gas

Title:	prosulfocarb_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366123
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_CONF102_gas
S	-0.203296	-1.631142	0.877394
O	-0.241768	-0.734464	-1.594896
N	-1.854672	0.132730	-0.253889
C	-2.311364	1.051779	-1.287978
C	-2.494027	0.206034	1.048290
C	-1.775609	2.469970	-1.105872
C	-3.478174	-0.927146	1.327210
C	-0.791381	-0.658717	-0.521739
C	-0.256731	2.570770	-1.114527
C	-4.601594	-1.026083	0.307373
C	1.467078	-1.987378	0.256184
C	2.330620	-0.761972	0.204908
C	2.778630	-0.259910	-1.010438
C	2.679684	-0.096274	1.377357
C	3.563541	0.883929	-1.054710
C	3.461220	1.045778	1.335554
C	3.904928	1.541182	0.116302
H	-3.403479	1.063915	-1.277535
H	-2.007965	0.658466	-2.256428
H	-3.022401	1.160520	1.092022
H	-1.736574	0.247926	1.834526
H	-2.194347	3.081177	-1.910377
H	-2.166740	2.896908	-0.176895
H	-2.942732	-1.878232	1.376982
H	-3.894374	-0.764641	2.324956
H	0.059322	3.611728	-1.043950
H	0.193340	2.040338	-0.274715
H	0.169195	2.151356	-2.025352
H	-4.217642	-1.245841	-0.689169
H	-5.296099	-1.824063	0.569302
H	-5.176099	-0.099287	0.249234
H	1.861094	-2.720883	0.962285
H	1.390233	-2.472059	-0.715328
H	2.497752	-0.757263	-1.928970
H	2.323634	-0.469988	2.330424
H	3.900536	1.265470	-2.009756
H	3.724047	1.552129	2.255266
H	4.513035	2.435612	0.081770

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	1.817403
S1	C8	1.802506
O2	C8	1.208089
N3	C5	1.452521
N3	C8	1.352302
N3	C4	1.456900
C4	H18	1.092232
C4	H19	1.088412
C4	C6	1.526912
C5	H20	1.091849
C5	H21	1.092546
C5	C7	1.526577
C6	C9	1.522244
C6	H23	1.094650
C6	H22	1.093684
C7	C10	1.520503
C7	H24	1.092584
C7	H25	1.093219
C9	H27	1.090507
C9	H26	1.090167
C9	H28	1.089460
C10	H30	1.089824
C10	H31	1.091965
C10	H29	1.090325
C11	H32	1.091722
C11	C12	1.499985
C11	H33	1.088419
C12	C13	1.389189
C12	C14	1.392708
C13	C15	1.387953
C13	H34	1.081644
C14	H35	1.083868
C14	C16	1.384496
C15	H36	1.082244
C15	C17	1.385567
C16	H37	1.082284
C16	C17	1.388840
C17	H38	1.082124

Total SCF energy

	Value	Units
Total Energy	-1074.40120913	Eh
Nuclear Repulsion	1391.86370092	Eh
Electronic Energy	-2466.26491005	Eh
One Electron Energy	-4231.99542759	Eh
Two Electron Energy	1765.73051754	Eh
Potential Energy	-2144.99407026	Eh
Kinetic Energy	1070.59286113	Eh
Virial Ratio	2.00355723
Dispersion correction	-0.019089385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.62596	13.99854	-0.62742
y	9.63085	-9.13567	0.49517
z	-0.91988	1.45533	0.53545
μ [Debye]			2.44536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40120913	Eh
Final Single Point Energy	-1074.42029852
Nuclear Repulsion	1391.86370092	Eh
Dispersion correction	-0.019089385	Eh

Report data

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