Famphur_CONF50_gas

Title:	Famphur_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383785
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_CONF50_gas
S	-3.608792	-0.098820	-0.493343
S	3.181437	1.184875	1.743723
P	3.256374	0.461330	-0.024023
O	2.153485	0.985814	-1.085553
O	-4.311636	1.133089	-0.784212
O	-3.908114	-1.307498	-1.240265
O	4.518341	0.798344	-0.927287
O	3.161170	-1.135863	-0.115745
N	-3.750847	-0.349969	1.154386
C	-1.860573	0.187855	-0.621458
C	-1.303623	1.283341	0.025629
C	-1.085434	-0.643223	-1.413721
C	0.823748	0.707713	-0.902621
C	0.048333	1.540335	-0.105381
C	0.269462	-0.383427	-1.552423
C	-3.219914	-1.617537	1.621168
C	-5.028108	0.015848	1.747693
C	5.828688	0.784724	-0.373881
C	2.608179	-1.939693	0.921060
H	-1.919148	1.929969	0.636094
H	-1.533359	-1.485602	-1.922455
H	0.503087	2.384836	0.393436
H	0.890501	-1.012663	-2.175382
H	-2.226267	-1.794272	1.210770
H	-3.857456	-2.469854	1.369653
H	-3.117022	-1.565154	2.704651
H	-4.895430	0.047184	2.828842
H	-5.828623	-0.695301	1.521115
H	-5.332481	1.004519	1.417815
H	6.485996	1.223262	-1.119863
H	6.156742	-0.234703	-0.165987
H	5.878448	1.372175	0.543724
H	2.966485	-1.627346	1.901941
H	2.924694	-2.961313	0.725042
H	1.518482	-1.894684	0.912128

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	1.672802
S1	C10	1.776194
S1	O5	1.447824
S1	O6	1.452029
S2	P3	1.911559
P3	O7	1.588088
P3	O4	1.618114
P3	O8	1.602655
O4	C13	1.370768
O7	C18	1.422481
O8	C19	1.423695
N9	C17	1.455071
N9	C16	1.451380
C10	C11	1.388886
C10	C12	1.385356
C11	C14	1.382387
C11	H20	1.081511
C12	H21	1.081226
C12	C15	1.386534
C13	C14	1.389287
C13	C15	1.385663
C14	H22	1.081111
C15	H23	1.081529
C16	H25	1.093693
C16	H26	1.089617
C16	H24	1.089494
C17	H27	1.089710
C17	H29	1.085787
C17	H28	1.094484
C18	H32	1.090676
C18	H30	1.086673
C18	H31	1.090904
C19	H34	1.087342
C19	H33	1.089987
C19	H35	1.090663

Total SCF energy

	Value	Units
Total Energy	-1959.49569983	Eh
Nuclear Repulsion	2018.65592206	Eh
Electronic Energy	-3978.15162189	Eh
One Electron Energy	-6709.57758061	Eh
Two Electron Energy	2731.42595872	Eh
Potential Energy	-3913.20952421	Eh
Kinetic Energy	1953.71382438	Eh
Virial Ratio	2.00295943
Dispersion correction	-0.017722309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23561	6.57676	1.34115
y	-9.61304	8.55585	-1.05719
z	10.38933	-9.21126	1.17806
μ [Debye]			5.27335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49569983	Eh
Final Single Point Energy	-1959.51342214
Nuclear Repulsion	2018.65592206	Eh
Dispersion correction	-0.017722309	Eh

Report data

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