bensulide_CONF414_gas

Title:	bensulide_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379700
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_CONF414_gas
S	-2.384645	-0.364429	-1.040422
S	1.494312	2.044984	-0.558731
S	1.442835	-0.475753	1.784918
P	2.331959	0.297134	0.244799
O	3.829556	0.785522	0.492354
O	2.527845	-0.661910	-1.011152
O	-1.988496	-1.756209	-1.103317
O	-2.649493	0.417919	-2.228959
N	-1.192809	0.410226	-0.206633
C	-1.241152	1.843974	-0.023841
C	0.074359	2.362309	0.530723
C	4.710022	0.156261	1.449477
C	1.476385	-1.531775	-1.506860
C	-3.824262	-0.260267	-0.000379
C	5.863974	1.114355	1.653977
C	5.158379	-1.208294	0.964581
C	2.055924	-2.926203	-1.601394
C	0.975314	-0.991077	-2.826900
C	-4.735572	0.767259	-0.195846
C	-3.994492	-1.188429	1.018748
C	-5.825893	0.873723	0.654788
C	-5.087284	-1.071534	1.861813
C	-5.999312	-0.039919	1.683412
H	-2.039885	2.151013	0.664982
H	-1.441459	2.307197	-0.989101
H	0.014876	3.446098	0.633910
H	0.284664	1.952200	1.519363
H	4.159779	0.042992	2.388808
H	0.655639	-1.547646	-0.788243
H	-0.820434	-0.122583	0.575225
H	6.535955	0.722454	2.417526
H	5.512669	2.090886	1.985269
H	6.437268	1.247149	0.736050
H	5.644066	-1.140655	-0.008998
H	5.872082	-1.631496	1.672174
H	4.324021	-1.904777	0.886954
H	2.382512	-3.281345	-0.623900
H	2.904531	-2.962155	-2.285892
H	1.294086	-3.613923	-1.967748
H	1.773893	-0.957791	-3.569077
H	0.180213	-1.632674	-3.204582
H	0.562744	0.009977	-2.710708
H	-4.606077	1.464273	-1.012393
H	-3.292118	-2.001658	1.144208
H	-6.544562	1.668340	0.506400
H	-5.231560	-1.791720	2.655824
H	-6.852569	0.045810	2.342949

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	N9	1.647959
S1	O7	1.448427
S1	C14	1.779055
S1	O8	1.447354
S2	P4	2.098164
S2	C11	1.817656
S3	P4	1.939036
P4	O6	1.592341
P4	O5	1.594554
O5	C12	1.444740
O6	C13	1.451881
N9	C10	1.446162
N9	H30	1.016784
C10	H25	1.089232
C10	H24	1.098510
C10	C11	1.518809
C11	H26	1.090314
C11	H27	1.090792
C12	H28	1.094504
C12	C15	1.513727
C12	C16	1.515968
C13	H29	1.091002
C13	C17	1.513021
C13	C18	1.511930
C14	C20	1.388914
C14	C19	1.387265
C15	H32	1.089395
C15	H31	1.090024
C15	H33	1.090362
C16	H34	1.090102
C16	H35	1.090486
C16	H36	1.089618
C17	H38	1.090855
C17	H39	1.089757
C17	H37	1.090083
C18	H42	1.088955
C18	H40	1.090717
C18	H41	1.089255
C19	H43	1.081363
C19	C21	1.386980
C20	C22	1.385142
C20	H44	1.081855
C21	H45	1.081629
C21	C23	1.386681
C22	H46	1.081636
C22	C23	1.388471
C23	H47	1.081844

Total SCF energy

	Value	Units
Total Energy	-2439.75732854	Eh
Nuclear Repulsion	2890.35197702	Eh
Electronic Energy	-5330.10930556	Eh
One Electron Energy	-9108.21144690	Eh
Two Electron Energy	3778.10214133	Eh
Potential Energy	-4872.52866258	Eh
Kinetic Energy	2432.77133404	Eh
Virial Ratio	2.00287162
Dispersion correction	-0.028740052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87384	-15.24297	-0.36913
y	-5.60670	6.25955	0.65285
z	2.72001	-1.29426	1.42575
μ [Debye]			4.09476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75732854	Eh
Final Single Point Energy	-2439.78606859
Nuclear Repulsion	2890.35197702	Eh
Dispersion correction	-0.028740052	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License