Pyridaphenthion_CONF55_water

Title:	Pyridaphenthion_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393344
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_CONF55_water
S	1.865510	-0.580206	-1.968309
P	2.169169	0.115188	-0.211279
O	1.447329	1.531527	0.171660
O	3.648499	0.566802	0.146914
O	1.710818	-0.761946	1.032881
O	-3.827417	2.177621	0.456670
N	-1.986760	0.896774	0.052047
N	-0.664758	0.709541	0.003973
C	-2.750669	-0.288601	-0.168158
C	0.105445	1.707672	0.216412
C	-2.607995	2.089707	0.361406
C	-0.363323	3.020785	0.498730
C	-1.694956	3.194308	0.565344
C	-3.718012	-0.319748	-1.162199
C	-2.486587	-1.411221	0.603452
C	4.780005	0.424782	-0.737911
C	1.718967	-2.205606	0.996062
C	-4.437852	-1.486393	-1.372103
C	-3.207331	-2.575114	0.380997
C	-4.188847	-2.612956	-0.599896
C	5.438905	-0.918955	-0.570399
C	1.203925	-2.705635	2.319534
H	0.334295	3.831879	0.656905
H	-2.127738	4.159677	0.787854
H	-3.900321	0.547789	-1.781728
H	-1.721455	-1.381342	1.369289
H	4.465408	0.584903	-1.769216
H	5.455425	1.232513	-0.462890
H	1.085107	-2.545141	0.175695
H	2.735972	-2.557939	0.812325
H	-5.191274	-1.514143	-2.147900
H	-3.003901	-3.450636	0.982765
H	-4.751939	-3.520975	-0.769385
H	6.336761	-0.954586	-1.187695
H	5.737354	-1.091956	0.463077
H	4.783937	-1.731327	-0.886635
H	1.199766	-3.795353	2.307883
H	1.834119	-2.382363	3.147563
H	0.182796	-2.369678	2.503058

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	1.913880
P2	O5	1.589775
P2	O4	1.587663
P2	O3	1.635149
O3	C10	1.354135
O4	C16	1.443396
O5	C17	1.444152
O6	C11	1.226293
N7	C9	1.427292
N7	C11	1.380118
N7	N8	1.336060
N8	C10	1.278518
C9	C15	1.387587
C9	C14	1.387386
C10	C12	1.422573
C11	C13	1.447541
C12	C13	1.344542
C12	H23	1.081464
C13	H24	1.081087
C14	C18	1.386827
C14	H25	1.081514
C15	H26	1.082971
C15	C19	1.386941
C16	C21	1.505934
C16	H28	1.088236
C16	H27	1.090046
C17	H30	1.091878
C17	C22	1.505615
C17	H29	1.090901
C18	C20	1.388327
C18	H31	1.081793
C19	C20	1.388149
C19	H32	1.081687
C20	H33	1.081803
C21	H35	1.089529
C21	H36	1.090384
C21	H34	1.090169
C22	H39	1.090529
C22	H37	1.089788
C22	H38	1.089624

Solvation input


CPCM Dielectric	-0.04103581Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.87563758	Eh
Nuclear Repulsion	2203.05283770	Eh
Electronic Energy	-3896.92847528	Eh
One Electron Energy	-6705.07137040	Eh
Two Electron Energy	2808.14289512	Eh
Potential Energy	-3382.28114156	Eh
Kinetic Energy	1688.40550398	Eh
Virial Ratio	2.00323982
Dispersion correction	-0.019234681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.46250	-8.01467	2.44782
y	-15.80694	15.12822	-0.67872
z	5.08840	-4.43534	0.65305
μ [Debye]			6.66657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87563758	Eh
Final Single Point Energy	-1693.89487226
CPCM Dielectric	-0.04103581	Eh
Nuclear Repulsion	2203.0528377	Eh
Dispersion correction	-0.019234681	Eh

Report data

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