Temephos_CONF184_water

Title:	Temephos_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392178
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_CONF184_water
S	0.053915	-3.223659	-0.466828
S	-5.411543	0.264940	3.083291
S	5.047361	1.156738	-2.859377
P	-5.456808	0.893775	1.274282
P	5.550856	0.984871	-1.018496
O	-4.951046	-0.129115	0.131737
O	4.344497	0.815642	0.046184
O	-4.589949	2.177440	0.910305
O	-6.882897	1.274998	0.681375
O	6.463557	-0.258755	-0.627479
O	6.333092	2.199713	-0.352692
C	-1.413837	-2.259269	-0.247802
C	1.323488	-1.996280	-0.343010
C	-3.764135	-0.818751	0.077664
C	3.359425	-0.140073	-0.125781
C	-1.506867	-1.275362	0.730516
C	1.221163	-0.768457	-0.992747
C	-2.517104	-2.528481	-1.049898
C	2.462753	-2.293246	0.395825
C	-2.669454	-0.538378	0.885518
C	2.232483	0.168427	-0.872927
C	-3.695833	-1.821372	-0.877283
C	3.494298	-1.369891	0.493112
C	-4.508821	3.295669	1.805001
C	-8.043072	0.480979	0.963451
C	7.450205	-0.777025	-1.530103
C	6.007110	3.560975	-0.660663
H	-0.665175	-1.058616	1.374953
H	0.347020	-0.529184	-1.583891
H	-2.463631	-3.284100	-1.822978
H	2.549892	-3.240607	0.911639
H	-2.694876	0.235198	1.640570
H	2.143003	1.132238	-1.355344
H	-4.551766	-2.031600	-1.505251
H	4.375112	-1.598820	1.078201
H	-4.083360	2.998451	2.762434
H	-5.488722	3.744472	1.963600
H	-3.855137	4.021895	1.330422
H	-8.875572	0.962110	0.458216
H	-7.929099	-0.532875	0.580261
H	-8.240972	0.446592	2.033982
H	6.999253	-1.061360	-2.479682
H	8.242323	-0.050074	-1.705558
H	7.870403	-1.657621	-1.052928
H	6.736166	4.177116	-0.142354
H	6.075270	3.746511	-1.731997
H	5.007354	3.813786	-0.309020

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	1.770199
S1	C12	1.769835
S2	P4	1.915723
S3	P5	1.916217
P4	O9	1.590786
P4	O8	1.591138
P4	O6	1.614778
P5	O7	1.617864
P5	O11	1.590921
P5	O10	1.591390
O6	C14	1.373783
O7	C15	1.383232
O8	C24	1.434398
O9	C25	1.433889
O10	C26	1.434158
O11	C27	1.433229
C12	C18	1.390335
C12	C16	1.390623
C13	C19	1.389961
C13	C17	1.392903
C14	C20	1.389087
C14	C22	1.386304
C15	C21	1.386866
C15	C23	1.383355
C16	C20	1.385200
C16	H28	1.082000
C17	H29	1.082048
C17	C21	1.383791
C18	H30	1.082346
C18	C22	1.385352
C19	H31	1.082197
C19	C23	1.387852
C20	H32	1.081281
C21	H33	1.081510
C22	H34	1.082202
C23	H35	1.081929
C24	H38	1.086247
C24	H36	1.089052
C24	H37	1.089396
C25	H39	1.086189
C25	H41	1.089212
C25	H40	1.089828
C26	H42	1.088992
C26	H44	1.086145
C26	H43	1.089354
C27	H45	1.086184
C27	H47	1.089531
C27	H46	1.089415

Solvation input


CPCM Dielectric	-0.03439840Eh
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	-2950.71979598	Eh
Nuclear Repulsion	3264.82453997	Eh
Electronic Energy	-6215.54433595	Eh
One Electron Energy	-10561.40062464	Eh
Two Electron Energy	4345.85628869	Eh
Potential Energy	-5893.28870501	Eh
Kinetic Energy	2942.56890903	Eh
Virial Ratio	2.00276999
Dispersion correction	-0.022765555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37227	-1.24705	0.12522
y	8.10297	-6.77602	1.32695
z	0.31676	-0.26701	0.04975
μ [Debye]			3.39018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71979598	Eh
Final Single Point Energy	-2950.74256153
CPCM Dielectric	-0.0343984	Eh
Nuclear Repulsion	3264.82453997	Eh
Dispersion correction	-0.022765555	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License