prosulfocarb_CONF82_gas

Title:	prosulfocarb_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366052
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_CONF82_gas
S	-0.152595	-1.780045	0.141914
O	-0.337362	0.359758	1.661277
N	-1.901339	0.228817	0.021868
C	-2.428287	1.552026	0.330206
C	-2.485277	-0.489614	-1.097496
C	-1.910447	2.637987	-0.609042
C	-3.451464	-1.600937	-0.696486
C	-0.832561	-0.216585	0.721602
C	-0.397806	2.805451	-0.602702
C	-4.636139	-1.117432	0.126153
C	1.454620	-1.700883	0.988321
C	2.386099	-0.695926	0.378008
C	2.723720	0.467200	1.059564
C	2.923146	-0.911072	-0.888940
C	3.581606	1.396374	0.487574
C	3.779518	0.014358	-1.461138
C	4.110002	1.174783	-0.773817
H	-2.173581	1.794618	1.360248
H	-3.517977	1.507360	0.275223
H	-1.694179	-0.892371	-1.734834
H	-3.014285	0.244329	-1.709433
H	-2.254044	2.438975	-1.629129
H	-2.389072	3.576250	-0.314508
H	-3.807401	-2.073975	-1.615899
H	-2.912927	-2.376843	-0.147373
H	0.114069	1.915448	-0.968814
H	-0.102196	3.634522	-1.245805
H	-0.020038	3.006164	0.399182
H	-5.211502	-0.357355	-0.406461
H	-5.314418	-1.939524	0.353157
H	-4.316065	-0.690522	1.076993
H	1.287083	-1.509952	2.046686
H	1.852192	-2.713046	0.893792
H	2.303468	0.653296	2.038350
H	2.661024	-1.808999	-1.436413
H	3.832591	2.298175	1.030483
H	4.190079	-0.168894	-2.445593
H	4.776837	1.900236	-1.220896

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	1.818189
S1	C8	1.800777
O2	C8	1.208463
N3	C8	1.352885
N3	C4	1.457268
N3	C5	1.452619
C4	H18	1.088445
C4	H19	1.091990
C4	C6	1.526321
C5	H20	1.092817
C5	C7	1.526226
C5	H21	1.092240
C6	H23	1.093695
C6	C9	1.521896
C6	H22	1.094642
C7	H24	1.093516
C7	H25	1.092510
C7	C10	1.521173
C9	H28	1.089388
C9	H27	1.090103
C9	H26	1.090027
C10	H29	1.091988
C10	H31	1.090319
C10	H30	1.089692
C11	H33	1.091546
C11	H32	1.088421
C11	C12	1.500025
C12	C13	1.389737
C12	C14	1.392790
C13	C15	1.387986
C13	H34	1.081326
C14	C16	1.384631
C14	H35	1.083839
C15	H36	1.082122
C15	C17	1.385429
C16	H37	1.082263
C16	C17	1.388602
C17	H38	1.082049

Total SCF energy

	Value	Units
Total Energy	-1074.40182460	Eh
Nuclear Repulsion	1382.80755888	Eh
Electronic Energy	-2457.20938348	Eh
One Electron Energy	-4213.86979324	Eh
Two Electron Energy	1756.66040976	Eh
Potential Energy	-2144.98888182	Eh
Kinetic Energy	1070.58705721	Eh
Virial Ratio	2.00356325
Dispersion correction	-0.018580633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.14932	14.51726	-0.63206
y	7.95686	-7.90430	0.05255
z	-5.16483	4.44543	-0.71940
μ [Debye]			2.43774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4018246	Eh
Final Single Point Energy	-1074.42040524
Nuclear Repulsion	1382.80755888	Eh
Dispersion correction	-0.018580633	Eh

Report data

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