Temephos_CONF361_water

Title:	Temephos_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392115
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_CONF361_water
S	0.009139	-3.175673	1.084052
S	-3.882570	2.272543	-0.234210
S	6.354771	-0.429840	0.552225
P	-5.359378	1.089410	0.066305
P	5.425382	0.927026	-0.430239
O	-5.092088	-0.479656	-0.223142
O	4.076502	0.465226	-1.193836
O	-6.673064	1.325288	-0.801248
O	-5.952664	1.015967	1.541580
O	4.886239	2.183048	0.383992
O	6.200884	1.626261	-1.632723
C	-1.497687	-2.333841	0.685399
C	1.216501	-2.064280	0.416619
C	-3.889437	-1.082403	0.096101
C	3.152376	-0.381821	-0.611534
C	-2.461390	-2.171729	1.673084
C	2.252909	-2.581679	-0.351498
C	-1.747141	-1.878535	-0.607213
C	1.167219	-0.698294	0.682448
C	-3.667577	-1.549800	1.379164
C	3.234182	-1.740804	-0.856861
C	-2.936147	-1.234718	-0.899406
C	2.129875	0.148533	0.160782
C	-6.584677	1.592195	-2.207129
C	-6.149488	2.206375	2.317180
C	5.648863	2.764192	1.449657
C	7.021901	0.854937	-2.519696
H	-2.274373	-2.516934	2.681503
H	2.296270	-3.640663	-0.569987
H	-1.009754	-2.012733	-1.387855
H	0.373288	-0.286450	1.291654
H	-4.418273	-1.428741	2.148998
H	4.035670	-2.140045	-1.464021
H	-3.129464	-0.870191	-1.899618
H	2.078855	1.212543	0.350692
H	-7.602416	1.733649	-2.559985
H	-6.133836	0.754506	-2.739406
H	-6.007933	2.496881	-2.397218
H	-6.519358	1.885623	3.286992
H	-5.211548	2.744879	2.449134
H	-6.884766	2.861636	1.851164
H	5.049079	3.577426	1.848407
H	5.837207	2.035225	2.236953
H	6.595908	3.161494	1.085666
H	7.829010	0.364610	-1.976320
H	6.434539	0.106393	-3.051808
H	7.443491	1.553623	-3.236842

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	1.771549
S1	C12	1.771477
S2	P4	1.916005
S3	P5	1.915747
P4	O9	1.591797
P4	O8	1.591872
P4	O6	1.617774
P5	O11	1.592577
P5	O7	1.617349
P5	O10	1.590987
O6	C14	1.382602
O7	C15	1.382235
O8	C24	1.433720
O9	C25	1.434352
O10	C26	1.433515
O11	C27	1.433782
C12	C16	1.389433
C12	C18	1.392974
C13	C17	1.389909
C13	C19	1.392484
C14	C20	1.383449
C14	C22	1.386721
C15	C21	1.383370
C15	C23	1.386815
C16	H28	1.082151
C16	C20	1.388550
C17	C21	1.387573
C17	H29	1.082157
C18	C22	1.383334
C18	H30	1.082197
C19	H31	1.082162
C19	C23	1.384181
C20	H32	1.082056
C21	H33	1.081859
C22	H34	1.081978
C23	H35	1.082029
C24	H37	1.090091
C24	H38	1.089598
C24	H36	1.086420
C25	H40	1.089555
C25	H41	1.089574
C25	H39	1.086380
C26	H44	1.089602
C26	H43	1.089358
C26	H42	1.086320
C27	H45	1.089543
C27	H47	1.086369
C27	H46	1.090163

Solvation input


CPCM Dielectric	-0.03527993Eh
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	-2950.72196461	Eh
Nuclear Repulsion	3292.17871855	Eh
Electronic Energy	-6242.90068315	Eh
One Electron Energy	-10616.46665330	Eh
Two Electron Energy	4373.56597014	Eh
Potential Energy	-5893.28646201	Eh
Kinetic Energy	2942.56449740	Eh
Virial Ratio	2.00277223
Dispersion correction	-0.023310101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39002	0.63611	-0.75390
y	8.92532	-7.73461	1.19071
z	-2.05110	1.42939	-0.62170
μ [Debye]			3.91526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72196461	Eh
Final Single Point Energy	-2950.74527471
CPCM Dielectric	-0.03527993	Eh
Nuclear Repulsion	3292.17871855	Eh
Dispersion correction	-0.023310101	Eh

Report data

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