Famphur_CONF9_gas

Title:	Famphur_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383782
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_CONF9_gas
S	-3.646299	0.231022	-0.795360
S	4.892328	0.644153	1.086625
P	3.356118	-0.135316	0.279248
O	1.977468	0.333397	0.981188
O	-4.196607	1.552484	-0.584787
O	-3.728863	-0.436846	-2.076215
O	3.136376	0.135669	-1.282271
O	3.202999	-1.722102	0.333709
N	-4.363973	-0.775317	0.319023
C	-1.936192	0.278486	-0.322940
C	-1.059140	-0.676442	-0.815961
C	-1.491471	1.240309	0.574495
C	0.703530	0.271181	0.496566
C	0.262773	-0.690477	-0.403835
C	-0.170662	1.236845	0.981445
C	-4.034697	-2.185574	0.231272
C	-4.472421	-0.274349	1.676207
C	3.340158	1.428865	-1.842828
C	4.335394	-2.576180	0.203916
H	-1.396768	-1.408548	-1.536653
H	-2.164152	2.004775	0.938444
H	0.925189	-1.452545	-0.786183
H	0.193332	1.983941	1.673842
H	-3.050067	-2.421018	0.653371
H	-4.073114	-2.524046	-0.799889
H	-4.783506	-2.745323	0.791024
H	-5.222934	-0.866348	2.198980
H	-4.808670	0.758155	1.677414
H	-3.531523	-0.348984	2.234221
H	4.291633	1.852050	-1.518491
H	2.531871	2.108084	-1.567756
H	3.345877	1.305823	-2.922614
H	4.705041	-2.585853	-0.821937
H	4.004391	-3.575454	0.474572
H	5.138924	-2.265596	0.872115

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	O6	1.446877
S1	C10	1.774796
S1	O5	1.446873
S1	N9	1.664219
S2	P3	1.902464
P3	O7	1.600019
P3	O8	1.595087
P3	O4	1.616505
O4	C13	1.364422
O7	C18	1.424116
O8	C19	1.424294
N9	C16	1.450844
N9	C17	1.450751
C10	C12	1.388622
C10	C11	1.387147
C11	H20	1.081374
C11	C14	1.384738
C12	C15	1.382084
C12	H21	1.081373
C13	C15	1.389902
C13	C14	1.389163
C14	H22	1.079691
C15	H23	1.081692
C16	H25	1.085971
C16	H26	1.089659
C16	H24	1.096858
C17	H29	1.096467
C17	H28	1.085877
C17	H27	1.089506
C18	H32	1.086789
C18	H31	1.091023
C18	H30	1.090681
C19	H33	1.090462
C19	H34	1.086907
C19	H35	1.090235

Total SCF energy

	Value	Units
Total Energy	-1959.49843750	Eh
Nuclear Repulsion	2007.23801213	Eh
Electronic Energy	-3966.73644962	Eh
One Electron Energy	-6686.50562056	Eh
Two Electron Energy	2719.76917093	Eh
Potential Energy	-3913.21228851	Eh
Kinetic Energy	1953.71385102	Eh
Virial Ratio	2.00296082
Dispersion correction	-0.017766625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.04470	8.83355	0.78885
y	-8.46945	7.22141	-1.24804
z	1.54590	-1.01109	0.53481
μ [Debye]			3.99146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.4984375	Eh
Final Single Point Energy	-1959.51620412
Nuclear Repulsion	2007.23801213	Eh
Dispersion correction	-0.017766625	Eh

Report data

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