prosulfocarb_CONF118_gas

Title:	prosulfocarb_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366119
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_CONF118_gas
S	-0.052915	-1.294742	-0.541388
O	-0.323813	1.210321	-1.359516
N	-2.011597	0.433843	-0.072853
C	-2.760830	1.669983	-0.235995
C	-2.591234	-0.601492	0.760087
C	-2.361950	2.753925	0.757090
C	-3.501361	-1.562204	0.003083
C	-0.825187	0.321562	-0.708210
C	-3.189187	4.017254	0.569006
C	-4.083738	-2.626375	0.921890
C	1.504795	-1.004688	-1.434020
C	2.649262	-0.671309	-0.525746
C	3.569720	-1.648276	-0.164285
C	2.807083	0.618501	-0.024547
C	4.628800	-1.348836	0.680521
C	3.863468	0.918834	0.819635
C	4.777870	-0.063190	1.176154
H	-3.821295	1.428886	-0.122242
H	-2.633193	2.035619	-1.255424
H	-3.154466	-0.105864	1.555988
H	-1.797962	-1.154411	1.269079
H	-2.479531	2.379460	1.778099
H	-1.302182	2.979502	0.626370
H	-4.307536	-0.998572	-0.474897
H	-2.933098	-2.033522	-0.801645
H	-4.252836	3.829335	0.727843
H	-2.886524	4.796520	1.268018
H	-3.073040	4.418967	-0.438931
H	-4.674412	-2.183976	1.725955
H	-4.734731	-3.307434	0.375057
H	-3.296333	-3.224834	1.382797
H	1.698121	-1.926768	-1.982567
H	1.319481	-0.215823	-2.162343
H	3.460201	-2.655994	-0.548041
H	2.097941	1.387762	-0.302429
H	5.337702	-2.121039	0.949677
H	3.975910	1.926105	1.199233
H	5.603216	0.174308	1.834435

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	1.818621
S1	C8	1.799075
O2	C8	1.210565
N3	C4	1.454650
N3	C5	1.449720
N3	C8	1.350501
C4	H19	1.090512
C4	H18	1.093459
C4	C6	1.523238
C5	H21	1.092736
C5	H20	1.093771
C5	C7	1.524583
C6	C9	1.521741
C6	H22	1.093850
C6	H23	1.091367
C7	H25	1.092085
C7	H24	1.093647
C7	C10	1.521785
C9	H27	1.089715
C9	H26	1.091738
C9	H28	1.091238
C10	H31	1.091144
C10	H29	1.091390
C10	H30	1.089339
C11	H32	1.090188
C11	H33	1.089543
C11	C12	1.498635
C12	C13	1.390094
C12	C14	1.392737
C13	C15	1.387448
C13	H34	1.083863
C14	H35	1.082526
C14	C16	1.385205
C15	C17	1.385915
C15	H36	1.082259
C16	C17	1.388383
C16	H37	1.082281
C17	H38	1.082098

Total SCF energy

	Value	Units
Total Energy	-1074.40509732	Eh
Nuclear Repulsion	1321.96379587	Eh
Electronic Energy	-2396.36889319	Eh
One Electron Energy	-4091.93275606	Eh
Two Electron Energy	1695.56386287	Eh
Potential Energy	-2144.98411005	Eh
Kinetic Energy	1070.57901273	Eh
Virial Ratio	2.00357385
Dispersion correction	-0.015579502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26839	19.48918	-0.77920
y	5.25258	-5.53147	-0.27890
z	6.37163	-5.82699	0.54464
μ [Debye]			2.51826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40509732	Eh
Final Single Point Energy	-1074.42067683
Nuclear Repulsion	1321.96379587	Eh
Dispersion correction	-0.015579502	Eh

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