Pyridaphenthion_CONF32_gas

Title:	Pyridaphenthion_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393491
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_CONF32_gas
S	0.916298	-1.788114	2.161481
P	1.941498	-0.594540	1.093708
O	1.517149	1.002103	1.177020
O	2.031649	-0.858492	-0.475739
O	3.452484	-0.439314	1.542540
O	-3.281565	2.721725	-0.348053
N	-1.675162	1.097533	-0.236927
N	-0.469284	0.669096	0.147257
C	-2.460865	0.088725	-0.864966
C	0.304046	1.447748	0.799356
C	-2.181142	2.371000	0.016559
C	-0.050260	2.783917	1.150695
C	-1.259279	3.219614	0.760934
C	-2.463161	-1.183708	-0.305579
C	-3.174405	0.349165	-2.026401
C	1.161883	-1.752014	-1.192494
C	4.436219	0.315960	0.819366
C	-3.172991	-2.201444	-0.920468
C	-3.884703	-0.677643	-2.629155
C	-3.888212	-1.951677	-2.082438
C	0.810693	-1.140761	-2.525936
C	5.356994	-0.604858	0.053997
H	0.638721	3.401798	1.710621
H	-1.610480	4.215292	0.992878
H	-1.902214	-1.377179	0.600269
H	-3.175219	1.334453	-2.466742
H	1.693900	-2.697039	-1.318316
H	0.263234	-1.949923	-0.609061
H	3.968170	1.040824	0.149868
H	4.986902	0.879368	1.572952
H	-3.172552	-3.189880	-0.480802
H	-4.438458	-0.475678	-3.536157
H	-4.445917	-2.746522	-2.559455
H	1.697906	-0.942309	-3.127140
H	0.174475	-1.830735	-3.080083
H	0.258159	-0.211509	-2.398304
H	6.146208	-0.020511	-0.420214
H	5.828016	-1.329946	0.716698
H	4.821535	-1.144081	-0.725829

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	1.901524
P2	O5	1.583864
P2	O3	1.654171
P2	O4	1.594039
O3	C10	1.346421
O4	C16	1.438267
O5	C17	1.435672
O6	C11	1.211149
N7	C9	1.424590
N7	C11	1.393553
N7	N8	1.336150
N8	C10	1.276547
C9	C15	1.387768
C9	C14	1.389966
C10	C12	1.426296
C11	C13	1.457419
C12	C13	1.342934
C12	H23	1.081660
C13	H24	1.080979
C14	H25	1.082891
C14	C18	1.384823
C15	H26	1.079210
C15	C19	1.386424
C16	H27	1.091763
C16	C21	1.508321
C16	H28	1.089556
C17	C22	1.510471
C17	H29	1.092120
C17	H30	1.090217
C18	C20	1.387119
C18	H31	1.081810
C19	C20	1.386389
C19	H32	1.081706
C20	H33	1.081831
C21	H36	1.088620
C21	H34	1.089943
C21	H35	1.089916
C22	H37	1.090503
C22	H39	1.088856
C22	H38	1.089398

Total SCF energy

	Value	Units
Total Energy	-1693.85929211	Eh
Nuclear Repulsion	2243.93468613	Eh
Electronic Energy	-3937.79397823	Eh
One Electron Energy	-6785.64757609	Eh
Two Electron Energy	2847.85359786	Eh
Potential Energy	-3382.30428189	Eh
Kinetic Energy	1688.44498978	Eh
Virial Ratio	2.00320668
Dispersion correction	-0.021677073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.06207	-7.67059	1.39148
y	-5.69106	6.05574	0.36468
z	-15.49497	14.47406	-1.02091
μ [Debye]			4.48357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.85929211	Eh
Final Single Point Energy	-1693.88096918
Nuclear Repulsion	2243.93468613	Eh
Dispersion correction	-0.021677073	Eh

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