Temephos_CONF56_water

Title:	Temephos_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392028
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF56_water
S	-0.148775	-2.776120	-0.649031
S	-5.302252	1.796337	-1.262724
S	6.445752	-0.836916	-1.459547
P	-5.951934	1.022109	0.364379
P	6.049768	0.404204	-0.056105
O	-4.870005	0.233986	1.268397
O	4.492775	0.794036	0.144968
O	-7.085993	-0.089509	0.256848
O	-6.571893	2.013328	1.445807
O	6.432802	-0.013495	1.430137
O	6.695946	1.855880	-0.161273
C	-1.522740	-1.807981	-0.093832
C	1.224276	-1.690880	-0.391804
C	-3.776511	-0.443493	0.771135
C	3.438559	-0.072992	-0.035180
C	-1.420437	-0.858461	0.918684
C	1.313969	-0.473484	-1.062291
C	-2.765572	-2.068964	-0.663114
C	2.251997	-2.089058	0.453288
C	-2.543280	-0.163486	1.337130
C	2.418017	0.339803	-0.879728
C	-3.897441	-1.398490	-0.225177
C	3.369792	-1.285473	0.630045
C	-8.256946	0.133440	-0.540487
C	-5.964639	3.284120	1.710845
C	7.725437	-0.559240	1.729282
C	6.746833	2.543828	-1.418911
H	-0.467637	-0.645723	1.385047
H	0.522795	-0.155602	-1.728667
H	-2.863273	-2.798085	-1.457409
H	2.185284	-3.027056	0.988143
H	-2.459944	0.583058	2.116423
H	2.490682	1.288772	-1.394863
H	-4.857445	-1.631922	-0.666478
H	4.154357	-1.601752	1.304526
H	-8.823468	0.990544	-0.177407
H	-8.866250	-0.761429	-0.450614
H	-7.992360	0.286743	-1.586321
H	-6.539966	3.740096	2.511749
H	-4.930025	3.169974	2.034671
H	-6.001612	3.923392	0.829484
H	7.732232	-0.767737	2.795391
H	7.894692	-1.484334	1.179371
H	8.516071	0.153919	1.497969
H	7.364726	2.001741	-2.133628
H	5.748629	2.685331	-1.833261
H	7.191797	3.515020	-1.221258

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	C13	1.768949
S1	C12	1.770118
S2	P4	1.915458
S3	P5	1.914897
P4	O6	1.615227
P4	O9	1.592592
P4	O8	1.591649
P5	O10	1.590630
P5	O7	1.617599
P5	O11	1.592473
O6	C14	1.379122
O7	C15	1.376794
O8	C24	1.434078
O9	C25	1.433149
O10	C26	1.434653
O11	C27	1.434404
C12	C16	1.391849
C12	C18	1.391699
C13	C17	1.392713
C13	C19	1.388862
C14	C20	1.385501
C14	C22	1.385381
C15	C21	1.387504
C15	C23	1.384689
C16	C20	1.385231
C16	H28	1.081933
C17	H29	1.082156
C17	C21	1.383361
C18	C22	1.386525
C18	H30	1.082621
C19	C23	1.387969
C19	H31	1.081832
C20	H32	1.082391
C21	H33	1.082214
C22	H34	1.082056
C23	H35	1.081896
C24	H36	1.089680
C24	H38	1.089622
C24	H37	1.086333
C25	H40	1.090100
C25	H39	1.086445
C25	H41	1.089419
C26	H42	1.086327
C26	H43	1.089426
C26	H44	1.089589
C27	H47	1.086404
C27	H45	1.089252
C27	H46	1.090009

Solvation input


CPCM Dielectric	-0.03654251Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72169511	Eh
Nuclear Repulsion	3237.51974788	Eh
Electronic Energy	-6188.24144299	Eh
One Electron Energy	-10506.86869384	Eh
Two Electron Energy	4318.62725085	Eh
Potential Energy	-5893.27897099	Eh
Kinetic Energy	2942.55727588	Eh
Virial Ratio	2.00277460
Dispersion correction	-0.022985856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14838	0.14567	-0.00271
y	7.99182	-6.55160	1.44022
z	3.54033	-2.34433	1.19600
μ [Debye]			4.75844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72169511	Eh
Final Single Point Energy	-2950.74468097
CPCM Dielectric	-0.03654251	Eh
Nuclear Repulsion	3237.51974788	Eh
Dispersion correction	-0.022985856	Eh

Report data

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