Pyridaphenthion_CONF29_water

Title:	Pyridaphenthion_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393365
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_CONF29_water
S	1.671860	-0.691635	-2.391306
P	2.259073	-0.156086	-0.650327
O	1.713182	1.322290	-0.168615
O	3.814383	0.118214	-0.577934
O	1.939044	-1.090204	0.592074
O	-3.497735	2.334430	0.192652
N	-1.735358	0.891561	0.136589
N	-0.431353	0.628437	0.022308
C	-2.558604	-0.274442	0.123296
C	0.396915	1.600381	-0.040837
C	-2.284961	2.157115	0.159759
C	0.009575	2.967193	0.023940
C	-1.306482	3.224758	0.128414
C	-3.477393	-0.501827	1.137798
C	-2.388448	-1.194319	-0.902660
C	4.637839	0.077969	0.613054
C	1.040562	-2.223226	0.560857
C	-4.238684	-1.661649	1.114153
C	-3.148987	-2.353476	-0.912612
C	-4.078395	-2.587060	0.091730
C	4.343295	1.188225	1.589854
C	0.320326	-2.309831	1.879857
H	0.752925	3.752069	-0.014543
H	-1.680473	4.238152	0.170656
H	-3.589336	0.201903	1.951115
H	-1.659535	-1.011786	-1.681935
H	4.541863	-0.901253	1.082421
H	5.652870	0.164978	0.231388
H	0.334747	-2.116664	-0.262292
H	1.642461	-3.113631	0.378928
H	-4.954265	-1.844437	1.904397
H	-3.014038	-3.072105	-1.709757
H	-4.673630	-3.490238	0.079693
H	4.391425	2.167047	1.113531
H	3.374028	1.075961	2.074082
H	5.102908	1.162395	2.371540
H	-0.336782	-3.179399	1.864184
H	1.012308	-2.430683	2.713058
H	-0.295085	-1.429034	2.060550

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	1.913802
P2	O5	1.586996
P2	O3	1.647920
P2	O4	1.580971
O3	C10	1.351377
O4	C16	1.448500
O5	C17	1.446369
O6	C11	1.226109
N7	C11	1.379937
N7	C9	1.427401
N7	N8	1.335187
N8	C10	1.278550
C9	C14	1.387477
C9	C15	1.388421
C10	C12	1.422112
C11	C13	1.448539
C12	H23	1.081703
C12	C13	1.345088
C13	H24	1.081028
C14	H25	1.081319
C14	C18	1.387555
C15	H26	1.082544
C15	C19	1.386421
C16	H28	1.087900
C16	C21	1.507834
C16	H27	1.090134
C17	C22	1.505324
C17	H29	1.089543
C17	H30	1.090047
C18	C20	1.388318
C18	H31	1.081644
C19	C20	1.388187
C19	H32	1.081702
C20	H33	1.081749
C21	H34	1.089630
C21	H35	1.089293
C21	H36	1.090281
C22	H38	1.089802
C22	H37	1.090039
C22	H39	1.089580

Solvation input


CPCM Dielectric	-0.03910463Eh
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	-1693.87475932	Eh
Nuclear Repulsion	2247.72978349	Eh
Electronic Energy	-3941.60454281	Eh
One Electron Energy	-6793.84527761	Eh
Two Electron Energy	2852.24073480	Eh
Potential Energy	-3382.26704032	Eh
Kinetic Energy	1688.39228100	Eh
Virial Ratio	2.00324716
Dispersion correction	-0.021839372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.71122	-1.91136	1.79986
y	-9.21688	8.70227	-0.51461
z	14.65502	-12.41677	2.23824
μ [Debye]			7.41668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87475932	Eh
Final Single Point Energy	-1693.8965987
CPCM Dielectric	-0.03910463	Eh
Nuclear Repulsion	2247.72978349	Eh
Dispersion correction	-0.021839372	Eh

Report data

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