bensulide_CONF373_gas

Title:	bensulide_CONF373_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379703
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF373_gas
S	-1.845874	1.425893	1.200474
S	1.218924	0.331546	-1.954655
S	0.661573	-2.409533	0.020408
P	1.963540	-1.168242	-0.667896
O	2.831215	-0.304816	0.355343
O	3.106040	-1.918571	-1.479086
O	-1.749403	2.777775	0.691429
O	-1.250569	1.029988	2.460145
N	-1.193558	0.437415	0.059536
C	-1.488764	0.612768	-1.343826
C	-0.512157	-0.162425	-2.214130
C	2.215475	0.592605	1.317991
C	4.208555	-1.224783	-2.106442
C	-3.572636	1.005469	1.269574
C	3.043056	1.858496	1.327910
C	2.147303	-0.095221	2.664071
C	4.229908	-1.632263	-3.564189
C	5.478333	-1.580592	-1.361964
C	-4.481238	1.710156	0.493001
C	-3.984473	-0.036061	2.089958
C	-5.820878	1.353163	0.529709
C	-5.325455	-0.381718	2.120039
C	-6.242143	0.309661	1.340062
H	-1.425200	1.674659	-1.578552
H	-2.501910	0.276261	-1.602270
H	-0.599003	-1.237751	-2.056921
H	-0.733841	0.035334	-3.263001
H	1.204078	0.833593	0.983110
H	4.052122	-0.141914	-2.044748
H	-1.007743	-0.512013	0.372240
H	4.072857	1.656435	1.626117
H	2.618204	2.567652	2.037865
H	3.049750	2.332738	0.346696
H	3.143824	-0.335058	3.037247
H	1.656729	0.561123	3.381907
H	1.565773	-1.014163	2.607191
H	4.366900	-2.709135	-3.668580
H	5.052592	-1.135209	-4.078726
H	3.301928	-1.350478	-4.060954
H	5.422173	-1.270597	-0.319619
H	5.661399	-2.655176	-1.394404
H	6.331859	-1.078831	-1.818549
H	-4.151726	2.540184	-0.116868
H	-3.270932	-0.559520	2.711958
H	-6.537367	1.900468	-0.067975
H	-5.656514	-1.187079	2.761589
H	-7.289163	0.038989	1.371372

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	O7	1.447763
S1	O8	1.448413
S1	C14	1.778549
S1	N9	1.644489
S2	P4	2.111768
S2	C11	1.818784
S3	P4	1.926054
P4	O6	1.589443
P4	O5	1.595425
O5	C12	1.452994
O6	C13	1.445841
N9	C10	1.444756
N9	H30	1.016722
C10	H24	1.089380
C10	H25	1.098406
C10	C11	1.520564
C11	H26	1.090221
C11	H27	1.090130
C12	H28	1.092311
C12	C15	1.512438
C12	C16	1.513170
C13	C17	1.513777
C13	C18	1.514326
C13	H29	1.095848
C14	C19	1.387518
C14	C20	1.388317
C15	H32	1.089696
C15	H31	1.090984
C15	H33	1.089831
C16	H36	1.088975
C16	H35	1.089375
C16	H34	1.090796
C17	H38	1.090238
C17	H37	1.090558
C17	H39	1.089644
C18	H42	1.090294
C18	H40	1.088914
C18	H41	1.090549
C19	C21	1.386877
C19	H43	1.081418
C20	C22	1.385141
C20	H44	1.081681
C21	C23	1.386735
C21	H45	1.081723
C22	C23	1.388051
C22	H46	1.081570
C23	H47	1.081894

Total SCF energy

	Value	Units
Total Energy	-2439.75716762	Eh
Nuclear Repulsion	2881.99808838	Eh
Electronic Energy	-5321.75525600	Eh
One Electron Energy	-9091.39742783	Eh
Two Electron Energy	3769.64217183	Eh
Potential Energy	-4872.52213043	Eh
Kinetic Energy	2432.76496281	Eh
Virial Ratio	2.00287418
Dispersion correction	-0.028063477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.05639	-16.67489	-0.61850
y	0.28048	-0.37796	-0.09747
z	-4.69974	3.46765	-1.23209
μ [Debye]			3.51291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75716762	Eh
Final Single Point Energy	-2439.78523109
Nuclear Repulsion	2881.99808838	Eh
Dispersion correction	-0.028063477	Eh

Report data

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