Pyridaphenthion_CONF56_water

Title:	Pyridaphenthion_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393343
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_CONF56_water
S	1.055555	-1.817498	1.729944
P	1.955917	-0.376672	0.850480
O	1.359940	1.128943	1.095911
O	2.027499	-0.378168	-0.736872
O	3.457637	-0.093647	1.281126
O	-3.498842	2.676256	-0.426410
N	-1.868721	1.091752	-0.242510
N	-0.639353	0.702414	0.105939
C	-2.601438	0.104530	-0.967536
C	0.111691	1.516656	0.743631
C	-2.391284	2.349350	-0.014912
C	-0.287849	2.830226	1.115185
C	-1.515911	3.224657	0.736278
C	-1.989647	-0.528214	-2.041732
C	-3.884565	-0.249232	-0.573499
C	2.125256	-1.611867	-1.484051
C	4.067166	-0.638138	2.474582
C	-2.671041	-1.522715	-2.727061
C	-4.560402	-1.239238	-1.271739
C	-3.958368	-1.876665	-2.348255
C	2.146760	-1.268598	-2.949382
C	4.770029	-1.937110	2.175270
H	0.379486	3.473242	1.672713
H	-1.888236	4.212571	0.969244
H	-0.984312	-0.256833	-2.338270
H	-4.350564	0.220095	0.282206
H	3.034289	-2.140862	-1.191292
H	1.268536	-2.242485	-1.242244
H	4.769475	0.123994	2.807141
H	3.315931	-0.765587	3.254839
H	-2.192006	-2.017867	-3.561477
H	-5.559110	-1.517819	-0.962927
H	-4.489139	-2.650453	-2.886516
H	3.003276	-0.646327	-3.207031
H	2.217534	-2.190746	-3.525532
H	1.234141	-0.754434	-3.252910
H	5.514643	-1.816807	1.388117
H	5.285109	-2.279956	3.073072
H	4.065713	-2.713189	1.875715

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	1.913136
P2	O3	1.637773
P2	O4	1.588966
P2	O5	1.587678
O3	C10	1.353716
O4	C16	1.445630
O5	C17	1.446490
O6	C11	1.225921
N7	C9	1.427286
N7	N8	1.335794
N7	C11	1.380734
N8	C10	1.278166
C9	C15	1.388102
C9	C14	1.388723
C10	C12	1.422375
C11	C13	1.448008
C12	H23	1.081500
C12	C13	1.344352
C13	H24	1.081144
C14	H25	1.082719
C14	C18	1.386725
C15	C19	1.387230
C15	H26	1.081505
C16	C21	1.505155
C16	H28	1.090926
C16	H27	1.091735
C17	H29	1.088429
C17	H30	1.090595
C17	C22	1.506961
C18	H31	1.082081
C18	C20	1.387799
C19	H32	1.081846
C19	C20	1.388396
C20	H33	1.081753
C21	H34	1.089598
C21	H36	1.090581
C21	H35	1.089640
C22	H37	1.090198
C22	H38	1.090367
C22	H39	1.089997

Solvation input


CPCM Dielectric	-0.04027101Eh
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	-1693.87575564	Eh
Nuclear Repulsion	2202.12271899	Eh
Electronic Energy	-3895.99847463	Eh
One Electron Energy	-6703.22254336	Eh
Two Electron Energy	2807.22406872	Eh
Potential Energy	-3382.27086585	Eh
Kinetic Energy	1688.39511021	Eh
Virial Ratio	2.00324607
Dispersion correction	-0.019093985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98794	-9.48460	2.50334
y	-11.95475	11.44913	-0.50561
z	-7.51343	7.62785	0.11441
μ [Debye]			6.49798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87575564	Eh
Final Single Point Energy	-1693.89484962
CPCM Dielectric	-0.04027101	Eh
Nuclear Repulsion	2202.12271899	Eh
Dispersion correction	-0.019093985	Eh

Report data

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