Famphur_CONF31_gas

Title:	Famphur_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383787
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_CONF31_gas
S	-3.553999	0.688020	0.490601
S	3.378415	-0.282755	1.696545
P	3.276381	-0.102642	-0.202626
O	1.982746	-0.751786	-0.932830
O	-3.604802	0.975522	1.909545
O	-4.025735	1.665245	-0.475186
O	3.229501	1.370139	-0.805130
O	4.443584	-0.775925	-1.052124
N	-4.314937	-0.787285	0.279144
C	-1.891563	0.251376	0.049311
C	-1.281412	0.857309	-1.036518
C	-1.207104	-0.670006	0.831137
C	0.705217	-0.397318	-0.578602
C	0.029850	0.533561	-1.350259
C	0.096733	-1.001018	0.514439
C	-5.507728	-1.002086	1.084681
C	-4.456738	-1.197430	-1.106909
C	3.954343	2.443954	-0.212950
C	4.977764	-2.048036	-0.705066
H	-1.820850	1.580533	-1.632364
H	-1.688738	-1.131784	1.682113
H	0.523460	0.995095	-2.194348
H	0.644431	-1.716683	1.111275
H	-5.319337	-0.741433	2.121831
H	-5.750165	-2.063641	1.042605
H	-6.375131	-0.437491	0.728055
H	-3.510021	-1.099316	-1.636821
H	-5.220247	-0.630732	-1.647268
H	-4.726980	-2.252628	-1.123524
H	5.016001	2.371709	-0.450243
H	3.827094	2.457524	0.869749
H	3.554659	3.361723	-0.636022
H	5.875283	-2.183549	-1.302921
H	4.271377	-2.845623	-0.938093
H	5.235081	-2.093394	0.353666

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	C10	1.774567
S1	O5	1.448668
S1	O6	1.452669
S1	N9	1.673399
S2	P3	1.910419
P3	O7	1.591946
P3	O8	1.592897
P3	O4	1.621135
O4	C13	1.372299
O7	C18	1.424483
O8	C19	1.422696
N9	C17	1.452401
N9	C16	1.455259
C10	C12	1.388770
C10	C11	1.385086
C11	C14	1.386598
C11	H20	1.081239
C12	H21	1.081374
C12	C15	1.381976
C13	C14	1.384959
C13	C15	1.389045
C14	H22	1.081273
C15	H23	1.080908
C16	H25	1.089700
C16	H24	1.085869
C16	H26	1.094686
C17	H29	1.089380
C17	H27	1.089360
C17	H28	1.093655
C18	H31	1.090236
C18	H32	1.086755
C18	H30	1.090250
C19	H35	1.090497
C19	H33	1.086892
C19	H34	1.090610

Total SCF energy

	Value	Units
Total Energy	-1959.49751796	Eh
Nuclear Repulsion	2001.27355998	Eh
Electronic Energy	-3960.77107794	Eh
One Electron Energy	-6675.22024660	Eh
Two Electron Energy	2714.44916866	Eh
Potential Energy	-3913.21220651	Eh
Kinetic Energy	1953.71468856	Eh
Virial Ratio	2.00295991
Dispersion correction	-0.016922673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35929	9.28525	0.92596
y	-6.14810	4.87597	-1.27213
z	-3.85861	2.74807	-1.11053
μ [Debye]			4.89519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49751796	Eh
Final Single Point Energy	-1959.51444063
Nuclear Repulsion	2001.27355998	Eh
Dispersion correction	-0.016922673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License