Pyridaphenthion_CONF43_gas

Title:	Pyridaphenthion_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393487
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Pyridaphenthion_CONF43_gas
S	0.852678	-2.017189	1.865464
P	1.903746	-0.714867	0.960209
O	1.480701	0.862327	1.216688
O	2.035153	-0.793914	-0.624745
O	3.405936	-0.620692	1.457892
O	-3.351877	2.697021	-0.040808
N	-1.715421	1.103066	-0.173193
N	-0.499927	0.647473	0.144453
C	-2.489481	0.179585	-0.933907
C	0.258974	1.336541	0.905516
C	-2.244071	2.316288	0.266328
C	-0.118893	2.599379	1.449840
C	-1.336614	3.064114	1.127145
C	-2.442671	-1.163781	-0.579158
C	-3.250022	0.593883	-2.018973
C	1.206765	-1.611903	-1.468163
C	4.421584	0.145342	0.794476
C	-3.153140	-2.093794	-1.319103
C	-3.961409	-0.347316	-2.747251
C	-3.917843	-1.689474	-2.403334
C	0.862723	-0.847793	-2.721754
C	5.619930	0.220569	1.708511
H	0.559679	3.140051	2.095796
H	-1.706625	4.007497	1.503283
H	-1.848824	-1.479065	0.269730
H	-3.291115	1.633901	-2.303072
H	1.769065	-2.518345	-1.700612
H	0.303363	-1.906838	-0.934938
H	4.681021	-0.341229	-0.147590
H	4.053714	1.148062	0.563693
H	-3.114889	-3.137381	-1.036665
H	-4.553808	-0.022837	-3.592178
H	-4.478816	-2.416164	-2.975637
H	1.754337	-0.550023	-3.273039
H	0.259951	-1.481054	-3.372803
H	0.278166	0.041341	-2.492420
H	5.998089	-0.772379	1.948495
H	6.418933	0.775597	1.217265
H	5.377306	0.730281	2.639850

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	1.902702
P2	O4	1.592355
P2	O5	1.585286
P2	O3	1.652964
O3	C10	1.346968
O4	C16	1.437598
O5	C17	1.434737
O6	C11	1.211001
N7	C11	1.394474
N7	N8	1.336372
N7	C9	1.425016
N8	C10	1.276700
C9	C15	1.388320
C9	C14	1.390205
C10	C12	1.426125
C11	C13	1.457302
C12	C13	1.342742
C12	H23	1.081686
C13	H24	1.080907
C14	C18	1.384633
C14	H25	1.082898
C15	H26	1.078906
C15	C19	1.386476
C16	H27	1.091719
C16	C21	1.507886
C16	H28	1.089702
C17	H29	1.091580
C17	H30	1.092720
C17	C22	1.509024
C18	H31	1.081808
C18	C20	1.387012
C19	C20	1.386205
C19	H32	1.081723
C20	H33	1.081804
C21	H35	1.090054
C21	H34	1.089751
C21	H36	1.088513
C22	H38	1.089855
C22	H39	1.089066
C22	H37	1.089285

Total SCF energy

	Value	Units
Total Energy	-1693.86021856	Eh
Nuclear Repulsion	2232.60503435	Eh
Electronic Energy	-3926.46525291	Eh
One Electron Energy	-6763.02873142	Eh
Two Electron Energy	2836.56347851	Eh
Potential Energy	-3382.30259973	Eh
Kinetic Energy	1688.44238117	Eh
Virial Ratio	2.00320878
Dispersion correction	-0.021037816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.07953	-8.62060	1.45893
y	-2.27292	2.75727	0.48434
z	-12.38828	11.50196	-0.88632
μ [Debye]			4.51026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86021856	Eh
Final Single Point Energy	-1693.88125637
Nuclear Repulsion	2232.60503435	Eh
Dispersion correction	-0.021037816	Eh

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