Famphur_CONF25_gas

Title:	Famphur_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383790
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF25_gas
S	-3.701234	-0.108733	-0.425094
S	2.760153	0.043453	1.847332
P	3.193118	-0.025575	-0.011048
O	2.112494	0.626791	-1.024539
O	-4.352231	1.070517	-0.956525
O	-4.038544	-1.425467	-0.936553
O	4.524474	0.715505	-0.478297
O	3.377055	-1.460682	-0.679562
N	-3.873412	-0.037929	1.236256
C	-1.943079	0.084442	-0.569299
C	-1.340710	1.223651	-0.052195
C	-1.202480	-0.873607	-1.240905
C	0.765309	0.429766	-0.858770
C	0.023905	1.391111	-0.186110
C	0.165108	-0.700026	-1.387585
C	-3.374862	-1.204066	1.944179
C	-5.157566	0.449594	1.716201
C	4.882054	1.988743	0.046280
C	4.128825	-2.478045	-0.026213
H	-1.929244	1.965729	0.469695
H	-1.685857	-1.752452	-1.644248
H	0.516323	2.261460	0.224716
H	0.759934	-1.433792	-1.913893
H	-2.377410	-1.468627	1.595266
H	-4.024625	-2.077741	1.842823
H	-3.289125	-0.950625	3.000070
H	-5.052439	0.673258	2.777316
H	-5.966926	-0.277591	1.597598
H	-5.431461	1.367626	1.204991
H	4.843311	1.992225	1.136379
H	4.224858	2.769598	-0.339298
H	5.899262	2.188485	-0.281154
H	5.194875	-2.248792	-0.047681
H	3.952363	-3.399921	-0.574625
H	3.807376	-2.603391	1.008571

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	O5	1.448049
S1	C10	1.774604
S1	N9	1.671748
S1	O6	1.452294
S2	P3	1.909398
P3	O8	1.593824
P3	O4	1.618794
P3	O7	1.593747
O4	C13	1.371570
O7	C18	1.422737
O8	C19	1.423745
N9	C17	1.455018
N9	C16	1.452440
C10	C11	1.388540
C10	C12	1.384702
C11	C14	1.381358
C11	H20	1.081398
C12	H21	1.081068
C12	C15	1.386341
C13	C14	1.387925
C13	C15	1.384311
C14	H22	1.081092
C15	H23	1.081310
C16	H26	1.089261
C16	H25	1.093514
C16	H24	1.089332
C17	H29	1.085881
C17	H27	1.089515
C17	H28	1.094499
C18	H32	1.087116
C18	H30	1.090793
C18	H31	1.091014
C19	H33	1.090633
C19	H35	1.090788
C19	H34	1.087083

Total SCF energy

	Value	Units
Total Energy	-1959.49786621	Eh
Nuclear Repulsion	2010.94971946	Eh
Electronic Energy	-3970.44758567	Eh
One Electron Energy	-6694.49470826	Eh
Two Electron Energy	2724.04712259	Eh
Potential Energy	-3913.22466468	Eh
Kinetic Energy	1953.72679847	Eh
Virial Ratio	2.00295388
Dispersion correction	-0.017198233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48682	5.18863	1.70181
y	-2.34575	2.25427	-0.09148
z	9.34461	-8.34258	1.00203
μ [Debye]			5.02518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49786621	Eh
Final Single Point Energy	-1959.51506444
Nuclear Repulsion	2010.94971946	Eh
Dispersion correction	-0.017198233	Eh

Report data

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