Famphur_CONF2_gas

Title:	Famphur_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383793
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_CONF2_gas
S	-3.760611	0.229400	0.518163
S	3.463305	0.164327	1.840510
P	3.282235	0.007457	-0.053315
O	1.988166	0.697135	-0.739211
O	-3.899614	-0.419398	1.803681
O	-4.361915	1.515451	0.238809
O	4.436270	0.651044	-0.940972
O	3.163879	-1.457751	-0.668564
N	-4.354512	-0.833208	-0.615446
C	-2.023831	0.366885	0.174905
C	-1.563918	1.336530	-0.707059
C	-1.130303	-0.503113	0.781268
C	0.679490	0.541023	-0.389624
C	-0.213355	1.422405	-0.987953
C	0.223188	-0.425133	0.498436
C	-4.417775	-0.361094	-1.984785
C	-3.966517	-2.223442	-0.473027
C	5.020209	1.905731	-0.605858
C	3.990996	-2.518067	-0.201512
H	-2.251122	2.040988	-1.155125
H	-1.479165	-1.233897	1.497857
H	0.157831	2.179581	-1.665263
H	0.901440	-1.103025	0.995628
H	-5.093693	-1.012599	-2.538043
H	-3.443832	-0.375356	-2.488534
H	-4.826091	0.644552	-2.022251
H	-2.944361	-2.420531	-0.818131
H	-4.647232	-2.829559	-1.070124
H	-4.063099	-2.541771	0.560845
H	5.320592	1.934947	0.442094
H	4.326816	2.724309	-0.803530
H	5.896275	2.021325	-1.238947
H	3.979481	-2.578913	0.887667
H	5.018789	-2.389909	-0.543000
H	3.588611	-3.436672	-0.620689

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	1.446657
S1	C10	1.775706
S1	O6	1.446904
S1	N9	1.663407
S2	P3	1.908918
P3	O8	1.593541
P3	O4	1.618865
P3	O7	1.591834
O4	C13	1.363530
O7	C18	1.423912
O8	C19	1.423562
N9	C17	1.450370
N9	C16	1.449822
C10	C11	1.389098
C10	C12	1.386710
C11	C14	1.382135
C11	H20	1.081330
C12	H21	1.081319
C12	C15	1.384923
C13	C14	1.389965
C13	C15	1.389359
C14	H22	1.081593
C15	H23	1.080168
C16	H25	1.096600
C16	H26	1.086025
C16	H24	1.089687
C17	H29	1.086072
C17	H27	1.096697
C17	H28	1.089622
C18	H30	1.090544
C18	H32	1.087040
C18	H31	1.090843
C19	H34	1.090595
C19	H35	1.086949
C19	H33	1.090938

Total SCF energy

	Value	Units
Total Energy	-1959.49993807	Eh
Nuclear Repulsion	2002.26706706	Eh
Electronic Energy	-3961.76700513	Eh
One Electron Energy	-6676.79853276	Eh
Two Electron Energy	2715.03152763	Eh
Potential Energy	-3913.20831679	Eh
Kinetic Energy	1953.70837872	Eh
Virial Ratio	2.00296439
Dispersion correction	-0.017264018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03385	4.80024	1.76639
y	-7.99788	7.00664	-0.99124
z	-10.08433	8.18787	-1.89646
μ [Debye]			7.05286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49993807	Eh
Final Single Point Energy	-1959.51720209
Nuclear Repulsion	2002.26706706	Eh
Dispersion correction	-0.017264018	Eh

Report data

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