Pyridaphenthion_CONF35_water

Title:	Pyridaphenthion_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393359
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_CONF35_water
S	1.771909	-0.338754	-2.068947
P	2.163670	0.220550	-0.280169
O	1.450189	1.614090	0.211539
O	3.629148	0.738547	0.039536
O	1.859793	-0.802806	0.897093
O	-3.835899	2.178680	0.474982
N	-1.967951	0.908346	0.216241
N	-0.643473	0.740549	0.170780
C	-2.719421	-0.300306	0.093407
C	0.108325	1.771529	0.266052
C	-2.613412	2.112026	0.398590
C	-0.388122	3.095238	0.426362
C	-1.722471	3.249404	0.490934
C	-2.604809	-1.272144	1.075696
C	-3.524334	-0.500248	-1.018183
C	4.806963	0.146976	-0.549244
C	1.036016	-1.982328	0.758253
C	-3.301089	-2.464166	0.937556
C	-4.222642	-1.691612	-1.144612
C	-4.110722	-2.674420	-0.169828
C	5.178519	-1.166066	0.093938
C	1.876339	-3.201224	0.476056
H	0.294650	3.931167	0.494798
H	-2.172914	4.223928	0.617907
H	-1.973629	-1.103017	1.938309
H	-3.593942	0.258457	-1.786984
H	4.654389	0.032177	-1.624081
H	5.588847	0.888369	-0.398453
H	0.509735	-2.076584	1.707319
H	0.292116	-1.831616	-0.023155
H	-3.212013	-3.226644	1.699854
H	-4.849434	-1.853423	-2.011216
H	-4.654909	-3.603618	-0.273611
H	4.462466	-1.955957	-0.132386
H	6.147725	-1.481625	-0.293378
H	5.266561	-1.071947	1.176500
H	2.376056	-3.127382	-0.489774
H	2.626690	-3.363728	1.249677
H	1.227245	-4.077077	0.450347

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	1.914686
P2	O5	1.589196
P2	O4	1.586870
P2	O3	1.640971
O3	C10	1.352168
O4	C16	1.443560
O5	C17	1.445392
O6	C11	1.226684
N7	C9	1.428508
N7	C11	1.377939
N7	N8	1.335839
N8	C10	1.279530
C9	C14	1.386541
C9	C15	1.386901
C10	C12	1.422802
C11	C13	1.447733
C12	C13	1.344777
C12	H23	1.081498
C13	H24	1.081073
C14	H25	1.082171
C14	C18	1.387373
C15	C19	1.386711
C15	H26	1.082374
C16	H28	1.088000
C16	H27	1.091665
C16	C21	1.508581
C17	H30	1.089358
C17	C22	1.507145
C17	H29	1.089304
C18	C20	1.387808
C18	H31	1.081853
C19	C20	1.388755
C19	H32	1.081690
C20	H33	1.081813
C21	H36	1.090207
C21	H35	1.090390
C21	H34	1.089900
C22	H39	1.090460
C22	H38	1.089919
C22	H37	1.089953

Solvation input


CPCM Dielectric	-0.03974479Eh
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	-1693.87576667	Eh
Nuclear Repulsion	2221.13621951	Eh
Electronic Energy	-3915.01198618	Eh
One Electron Energy	-6740.96646366	Eh
Two Electron Energy	2825.95447748	Eh
Potential Energy	-3382.27767100	Eh
Kinetic Energy	1688.40190432	Eh
Virial Ratio	2.00324204
Dispersion correction	-0.020569383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.08078	-8.11108	1.96971
y	-18.38391	17.41229	-0.97161
z	3.19018	-2.45905	0.73113
μ [Debye]			5.88377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87576667	Eh
Final Single Point Energy	-1693.89633606
CPCM Dielectric	-0.03974479	Eh
Nuclear Repulsion	2221.13621951	Eh
Dispersion correction	-0.020569383	Eh

Report data

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