EPN_CONF7_gas

Title:	EPN_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384367
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF7_gas
S	1.053641	2.058768	-1.380646
P	1.417725	0.972055	0.154212
O	0.097556	0.601221	1.065423
O	2.325270	1.585996	1.312891
O	-4.984841	-1.884116	-1.544798
O	-5.827491	-1.029790	0.226991
N	-4.902329	-1.267844	-0.510592
C	2.205300	-0.615171	-0.133895
C	-1.095549	0.145156	0.612828
C	2.641165	-0.943221	-1.412499
C	2.391063	-1.509964	0.919211
C	2.313151	2.990483	1.618693
C	3.261168	-2.162515	-1.639685
C	3.014472	-2.723475	0.686185
C	-2.192477	0.369455	1.438812
C	-1.252174	-0.540090	-0.587286
C	3.449130	-3.049996	-0.591725
C	-3.587728	-0.776301	-0.121962
C	-3.441117	-0.091234	1.074895
C	-2.502713	-1.002485	-0.952203
C	3.507201	3.674646	0.996628
H	2.492261	-0.242795	-2.224790
H	2.052067	-1.265059	1.917347
H	1.384218	3.452455	1.276128
H	2.337673	3.056378	2.706534
H	3.598127	-2.416696	-2.635677
H	3.161393	-3.417724	1.502567
H	-2.057518	0.906393	2.367826
H	-0.414384	-0.723343	-1.244666
H	3.934341	-4.000714	-0.769233
H	-4.291802	0.084157	1.716561
H	-2.625537	-1.536800	-1.882509
H	3.456695	3.633437	-0.090761
H	3.526012	4.723629	1.294061
H	4.440705	3.215889	1.321579

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	P2	1.915539
P2	O3	1.646411
P2	C8	1.795151
P2	O4	1.594710
O3	C9	1.355115
O4	C12	1.437444
O5	N7	1.206723
O6	N7	1.206906
N7	C18	1.456305
C8	C11	1.394344
C8	C10	1.390116
C9	C15	1.391334
C9	C16	1.390815
C10	C13	1.386613
C10	H22	1.082860
C11	H23	1.082207
C11	C14	1.384034
C12	H25	1.090111
C12	C21	1.510232
C12	H24	1.092559
C13	C17	1.386064
C13	H26	1.081734
C14	C17	1.388740
C14	H27	1.081687
C15	C19	1.379772
C15	H28	1.081473
C16	C20	1.382325
C16	H29	1.080566
C17	H30	1.082037
C18	C19	1.386823
C18	C20	1.384817
C19	H31	1.079890
C20	H32	1.079837
C21	H34	1.090498
C21	H33	1.089341
C21	H35	1.089716

Total SCF energy

	Value	Units
Total Energy	-1637.20069485	Eh
Nuclear Repulsion	1949.56362987	Eh
Electronic Energy	-3586.76432472	Eh
One Electron Energy	-6120.49916776	Eh
Two Electron Energy	2533.73484304	Eh
Potential Energy	-3269.34564318	Eh
Kinetic Energy	1632.14494833	Eh
Virial Ratio	2.00309761
Dispersion correction	-0.016738278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.22559	-15.84637	2.37921
y	4.28565	-4.31074	-0.02509
z	4.90050	-3.85262	1.04787
μ [Debye]			6.60835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20069485	Eh
Final Single Point Energy	-1637.21743313
Nuclear Repulsion	1949.56362987	Eh
Dispersion correction	-0.016738278	Eh

Report data

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