EPN_CONF54_gas

Title:	EPN_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384371
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_CONF54_gas
S	1.031164	1.968685	-1.540827
P	1.462252	0.996287	0.053299
O	0.192817	0.757936	1.073615
O	2.469300	1.664281	1.095538
O	-5.571004	-0.566772	-0.840289
O	-4.914052	-2.519186	-0.260774
N	-4.744124	-1.334562	-0.413734
C	2.166698	-0.640096	-0.152035
C	-0.998995	0.244968	0.657894
C	2.315963	-1.172971	-1.426220
C	2.541363	-1.385037	0.966565
C	2.390854	3.068520	1.393636
C	2.837379	-2.448585	-1.584335
C	3.063190	-2.656039	0.801594
C	-1.966428	1.082966	0.120039
C	-1.244362	-1.111701	0.823270
C	3.209321	-3.188602	-0.473383
C	-3.440542	-0.788884	-0.052359
C	-3.197953	0.564128	-0.232811
C	-2.473904	-1.634261	0.469141
C	3.473424	3.825528	0.661952
H	2.023324	-0.587408	-2.288335
H	2.430927	-0.975469	1.962355
H	1.405887	3.465690	1.135205
H	2.505818	3.150930	2.474374
H	2.951773	-2.862503	-2.577054
H	3.358923	-3.232584	1.667789
H	-1.755269	2.134075	-0.015356
H	-0.476641	-1.751721	1.236596
H	3.617039	-4.183019	-0.598417
H	-3.960510	1.208531	-0.644146
H	-2.675321	-2.686912	0.600878
H	4.462210	3.440682	0.909061
H	3.332290	3.760596	-0.415934
H	3.440982	4.878159	0.944895

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	1.916411
P2	O3	1.646002
P2	C8	1.793364
P2	O4	1.595814
O3	C9	1.362489
O4	C12	1.437673
O5	N7	1.206309
O6	N7	1.206485
N7	C18	1.458658
C8	C11	1.395198
C8	C10	1.389166
C9	C15	1.388328
C9	C16	1.388562
C10	H22	1.082480
C10	C13	1.387107
C11	H23	1.082377
C11	C14	1.383823
C12	H25	1.089955
C12	C21	1.510093
C12	H24	1.093019
C13	C17	1.385706
C13	H26	1.081622
C14	C17	1.389440
C14	H27	1.081737
C15	H28	1.080625
C15	C19	1.382154
C16	C20	1.382118
C16	H29	1.081600
C17	H30	1.082004
C18	C20	1.386006
C18	C19	1.386382
C19	H31	1.079789
C20	H32	1.079814
C21	H35	1.090478
C21	H33	1.089434
C21	H34	1.089024

Total SCF energy

	Value	Units
Total Energy	-1637.20114965	Eh
Nuclear Repulsion	1959.63316883	Eh
Electronic Energy	-3596.83431849	Eh
One Electron Energy	-6140.73901504	Eh
Two Electron Energy	2543.90469655	Eh
Potential Energy	-3269.35552502	Eh
Kinetic Energy	1632.15437537	Eh
Virial Ratio	2.00309209
Dispersion correction	-0.017172099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.45875	-15.28998	2.16877
y	4.60885	-4.58689	0.02196
z	4.44723	-3.44548	1.00175
μ [Debye]			6.07249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20114965	Eh
Final Single Point Energy	-1637.21832175
Nuclear Repulsion	1959.63316883	Eh
Dispersion correction	-0.017172099	Eh

Report data

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