EPN_CONF18_gas

Title:	EPN_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384382
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_CONF18_gas
S	0.961709	1.865157	-1.731869
P	1.520819	0.994446	-0.119023
O	0.346823	0.866026	1.033068
O	2.655089	1.700277	0.753257
O	-5.502213	-0.526679	-0.557030
O	-4.821992	-2.456052	0.071141
N	-4.659935	-1.277476	-0.130512
C	2.129966	-0.689131	-0.252021
C	-0.873689	0.340022	0.726034
C	2.732966	-1.303605	0.846071
C	1.945251	-1.397962	-1.432176
C	2.823561	3.123828	0.787277
C	3.151005	-2.619413	0.752429
C	2.360388	-2.719010	-1.516484
C	-1.113503	-1.007488	0.961053
C	-1.867629	1.157930	0.204575
C	2.961773	-3.328691	-0.427213
C	-3.346325	-0.716951	0.167777
C	-2.358445	-1.541144	0.683203
C	-3.113671	0.628482	-0.072193
C	1.725270	3.827984	1.551376
H	2.882351	-0.759007	1.769228
H	1.479688	-0.913435	-2.280955
H	3.790244	3.274834	1.265783
H	2.888210	3.502665	-0.235333
H	3.623885	-3.094433	1.601706
H	2.215897	-3.269622	-2.436204
H	-0.328608	-1.633186	1.364071
H	-1.662853	2.202014	0.015992
H	3.287828	-4.358176	-0.495367
H	-2.553621	-2.587575	0.864415
H	-3.892772	1.257366	-0.476431
H	0.773256	3.778662	1.023993
H	1.593945	3.404457	2.546292
H	1.984245	4.881224	1.663985

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	1.916250
P2	O4	1.595506
P2	C8	1.795322
P2	O3	1.649870
O3	C9	1.364038
O4	C12	1.433889
O5	N7	1.206253
O6	N7	1.206635
N7	C18	1.459019
C8	C10	1.395347
C8	C11	1.389002
C9	C16	1.388816
C9	C15	1.388714
C10	H22	1.082184
C10	C13	1.383790
C11	C14	1.387305
C11	H23	1.082562
C12	H24	1.089150
C12	H25	1.092441
C12	C21	1.511928
C13	C17	1.389402
C13	H26	1.081911
C14	C17	1.385600
C14	H27	1.081636
C15	C19	1.382704
C15	H28	1.081657
C16	H29	1.080559
C16	C20	1.381860
C17	H30	1.082033
C18	C19	1.385953
C18	C20	1.386327
C19	H31	1.079791
C20	H32	1.079769
C21	H35	1.090442
C21	H34	1.089256
C21	H33	1.089448

Total SCF energy

	Value	Units
Total Energy	-1637.20097791	Eh
Nuclear Repulsion	1976.43999544	Eh
Electronic Energy	-3613.64097335	Eh
One Electron Energy	-6174.34319385	Eh
Two Electron Energy	2560.70222050	Eh
Potential Energy	-3269.34827480	Eh
Kinetic Energy	1632.14729689	Eh
Virial Ratio	2.00309634
Dispersion correction	-0.017819357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.65458	-11.47016	2.18442
y	4.50145	-4.40829	0.09315
z	5.91516	-4.98332	0.93184
μ [Debye]			6.04109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20097791	Eh
Final Single Point Energy	-1637.21879726
Nuclear Repulsion	1976.43999544	Eh
Dispersion correction	-0.017819357	Eh

Report data

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