EPN_CONF15_gas

Title:	EPN_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384385
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_CONF15_gas
S	0.899487	2.181595	-1.589323
P	1.249726	1.294284	0.072761
O	-0.026753	1.059420	1.067147
O	2.123192	2.075486	1.161626
O	-5.518459	-1.084183	-0.910523
O	-4.728509	-2.858724	-0.011573
N	-4.655332	-1.697524	-0.332291
C	1.988386	-0.343786	-0.058770
C	-1.137297	0.374218	0.672723
C	2.459692	-0.984903	1.087833
C	2.077359	-0.975660	-1.292823
C	3.146291	3.002648	0.785795
C	3.011341	-2.250945	0.991302
C	2.630348	-2.244593	-1.383168
C	-2.145805	1.033281	-0.017498
C	-1.266018	-0.965290	1.014495
C	3.096077	-2.881398	-0.243820
C	-3.429705	-0.981260	0.006175
C	-3.302722	0.352963	-0.348738
C	-2.420829	-1.648850	0.682724
C	4.385558	2.312598	0.261706
H	2.401692	-0.497920	2.053101
H	1.715898	-0.469446	-2.178751
H	2.751334	3.703326	0.046609
H	3.364815	3.560575	1.695710
H	3.379735	-2.746927	1.879463
H	2.697271	-2.733761	-2.345539
H	-2.025374	2.074510	-0.281123
H	-0.469837	-1.466290	1.547972
H	3.528521	-3.870635	-0.315855
H	-4.097125	0.859464	-0.876441
H	-2.532776	-2.688715	0.951408
H	5.167584	3.051957	0.086979
H	4.767277	1.579864	0.972225
H	4.193682	1.807016	-0.685064

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	1.916380
P2	C8	1.801719
P2	O3	1.635042
P2	O4	1.599639
O3	C9	1.363224
O4	C12	1.430947
O5	N7	1.206453
O6	N7	1.206897
N7	C18	1.459368
C8	C10	1.395657
C8	C11	1.389269
C9	C15	1.388473
C9	C16	1.388402
C10	H22	1.082709
C10	C13	1.384376
C11	C14	1.387137
C11	H23	1.082486
C12	H25	1.089486
C12	C21	1.512158
C12	H24	1.092399
C13	C17	1.389308
C13	H26	1.081916
C14	C17	1.385835
C14	H27	1.081629
C15	H28	1.080814
C15	C19	1.382393
C16	C20	1.382358
C16	H29	1.081436
C17	H30	1.082029
C18	C20	1.386083
C18	C19	1.386448
C19	H31	1.079856
C20	H32	1.079834
C21	H33	1.090296
C21	H35	1.090322
C21	H34	1.089700

Total SCF energy

	Value	Units
Total Energy	-1637.20015584	Eh
Nuclear Repulsion	1972.30672049	Eh
Electronic Energy	-3609.50687633	Eh
One Electron Energy	-6165.99200261	Eh
Two Electron Energy	2556.48512628	Eh
Potential Energy	-3269.34421112	Eh
Kinetic Energy	1632.14405529	Eh
Virial Ratio	2.00309783
Dispersion correction	-0.017990377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.78284	-19.24269	2.54016
y	0.74941	-0.77741	-0.02800
z	2.54182	-1.78317	0.75865
μ [Debye]			6.73875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20015584	Eh
Final Single Point Energy	-1637.21814621
Nuclear Repulsion	1972.30672049	Eh
Dispersion correction	-0.017990377	Eh

Report data

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