EPN_CONF55_gas

Title:	EPN_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384370
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_CONF55_gas
S	1.042424	2.055125	-1.411946
P	1.458920	0.997337	0.131320
O	0.183493	0.727683	1.137791
O	2.479923	1.596549	1.201466
O	-4.911341	-2.470878	-0.422462
O	-5.543628	-0.496376	-0.952546
N	-4.732143	-1.282510	-0.530168
C	2.129512	-0.641320	-0.158391
C	-1.005407	0.236967	0.686180
C	2.224745	-1.127120	-1.456408
C	2.521876	-1.438068	0.917590
C	2.451976	2.991032	1.549648
C	2.709848	-2.407160	-1.680720
C	3.007923	-2.712976	0.686397
C	-1.253834	-1.126329	0.777120
C	-1.965953	1.102718	0.180424
C	3.100418	-3.198209	-0.612254
C	-3.436364	-0.756429	-0.115048
C	-2.478168	-1.628316	0.377426
C	-3.191926	0.604313	-0.218301
C	3.569901	3.730689	0.854537
H	1.919240	-0.501866	-2.285522
H	2.452494	-1.066169	1.931596
H	1.485514	3.434163	1.297085
H	2.560312	3.029711	2.633531
H	2.782409	-2.784183	-2.691877
H	3.317471	-3.329690	1.519429
H	-0.493020	-1.789158	1.166566
H	-1.752867	2.159381	0.104619
H	3.479840	-4.195986	-0.788907
H	-2.681567	-2.686315	0.449999
H	-3.947643	1.270314	-0.607441
H	3.435776	3.710852	-0.226060
H	3.576257	4.772684	1.175890
H	4.540557	3.298315	1.094644

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	1.916782
P2	O3	1.646940
P2	C8	1.794108
P2	O4	1.595843
O3	C9	1.363172
O4	C12	1.437566
O5	N7	1.206620
O6	N7	1.206200
N7	C18	1.458811
C8	C11	1.395167
C8	C10	1.389215
C9	C16	1.388511
C9	C15	1.388727
C10	H22	1.082454
C10	C13	1.387135
C11	H23	1.082280
C11	C14	1.383865
C12	H25	1.089970
C12	C21	1.509976
C12	H24	1.092795
C13	C17	1.385613
C13	H26	1.081596
C14	C17	1.389425
C14	H27	1.081711
C15	C19	1.382295
C15	H28	1.081595
C16	H29	1.080596
C16	C20	1.382172
C17	H30	1.082001
C18	C19	1.385950
C18	C20	1.386373
C19	H31	1.079815
C20	H32	1.079859
C21	H34	1.090441
C21	H35	1.089391
C21	H33	1.089070

Total SCF energy

	Value	Units
Total Energy	-1637.20110373	Eh
Nuclear Repulsion	1961.43456138	Eh
Electronic Energy	-3598.63566511	Eh
One Electron Energy	-6144.34788064	Eh
Two Electron Energy	2545.71221553	Eh
Potential Energy	-3269.34966509	Eh
Kinetic Energy	1632.14856136	Eh
Virial Ratio	2.00309564
Dispersion correction	-0.017219317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.57164	-15.40953	2.16212
y	4.12537	-4.16512	-0.03975
z	4.67566	-3.65518	1.02048
μ [Debye]			6.07788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20110373	Eh
Final Single Point Energy	-1637.21832305
Nuclear Repulsion	1961.43456138	Eh
Dispersion correction	-0.017219317	Eh

Report data

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