Famphur_CONF7_gas

Title:	Famphur_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383784
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_CONF7_gas
S	-3.607380	-0.670699	-0.158041
S	3.373902	-1.763815	0.421322
P	3.264156	0.045406	-0.181176
O	2.041623	0.930412	0.410912
O	-3.978158	-0.496012	-1.545941
O	-3.794461	-1.925318	0.536500
O	4.487859	1.007242	0.156093
O	3.072588	0.293958	-1.742049
N	-4.437279	0.477928	0.712556
C	-1.894401	-0.223181	-0.004611
C	-1.332590	0.655477	-0.921585
C	-1.137949	-0.739582	1.038712
C	0.739784	0.523562	0.265777
C	-0.007413	1.030456	-0.786515
C	0.187959	-0.364739	1.175850
C	-4.295016	0.426540	2.155730
C	-4.474544	1.817176	0.157416
C	5.100467	1.000588	1.440818
C	3.614411	-0.594940	-2.714349
H	-1.915409	1.025583	-1.753663
H	-1.569435	-1.452629	1.727445
H	0.449183	1.708348	-1.494335
H	0.795272	-0.768826	1.973656
H	-3.340723	0.837290	2.507145
H	-4.398272	-0.593857	2.512998
H	-5.099101	1.014157	2.597487
H	-5.276749	2.366715	0.649437
H	-4.701568	1.782857	-0.904036
H	-3.540270	2.370429	0.309350
H	6.009337	1.591186	1.357399
H	5.353520	-0.013565	1.753042
H	4.448212	1.455431	2.187551
H	4.700471	-0.509378	-2.761405
H	3.192142	-0.301133	-3.671642
H	3.344660	-1.628396	-2.498251

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	1.663134
S1	C10	1.777107
S1	O5	1.447155
S1	O6	1.446186
S2	P3	1.910060
P3	O4	1.621231
P3	O8	1.592106
P3	O7	1.592585
O4	C13	1.371633
O7	C18	1.423324
O8	C19	1.424457
N9	C17	1.450226
N9	C16	1.451079
C10	C12	1.388313
C10	C11	1.388709
C11	C14	1.383816
C11	H20	1.081208
C12	H21	1.081189
C12	C15	1.384683
C13	C14	1.386565
C13	C15	1.386298
C14	H22	1.081215
C15	H23	1.081023
C16	H25	1.086054
C16	H26	1.089493
C16	H24	1.096760
C17	H29	1.096376
C17	H28	1.086001
C17	H27	1.089775
C18	H30	1.087111
C18	H32	1.090839
C18	H31	1.090883
C19	H33	1.090441
C19	H34	1.086758
C19	H35	1.089723

Total SCF energy

	Value	Units
Total Energy	-1959.50023098	Eh
Nuclear Repulsion	2012.80976055	Eh
Electronic Energy	-3972.30999152	Eh
One Electron Energy	-6698.06625358	Eh
Two Electron Energy	2725.75626205	Eh
Potential Energy	-3913.22563876	Eh
Kinetic Energy	1953.72540779	Eh
Virial Ratio	2.00295580
Dispersion correction	-0.017534869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10517	6.40816	1.30298
y	9.30405	-7.44578	1.85828
z	4.16236	-3.54047	0.62188
μ [Debye]			5.98144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.50023098	Eh
Final Single Point Energy	-1959.51776585
Nuclear Repulsion	2012.80976055	Eh
Dispersion correction	-0.017534869	Eh

Report data

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