Temephos_CONF121_water

Title:	Temephos_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392226
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_CONF121_water
S	0.004771	-3.555867	-0.831978
S	-5.158402	1.375116	-1.439110
S	3.575485	2.215349	0.188102
P	-5.066596	1.187002	0.464641
P	5.083353	1.085249	-0.155032
O	-4.509933	-0.219047	1.032908
O	4.925682	-0.469352	0.267434
O	-6.434518	1.289771	1.270933
O	-4.132789	2.196739	1.265982
O	5.551829	0.934981	-1.668390
O	6.451121	1.443295	0.575361
C	-1.299767	-2.495520	-0.279259
C	1.449605	-2.594433	-0.489361
C	-3.435428	-0.928757	0.547349
C	3.763119	-1.168063	0.000946
C	-1.256648	-1.113598	-0.429672
C	1.679834	-2.052016	0.773013
C	-2.429011	-3.086627	0.278061
C	2.394632	-2.432329	-1.494640
C	-2.311854	-0.324842	-0.000678
C	2.828336	-1.319560	1.014317
C	-3.503229	-2.306835	0.673797
C	3.563370	-1.725475	-1.249366
C	-7.654989	0.761384	0.736121
C	-4.151609	3.600829	0.974951
C	5.549568	2.057457	-2.559896
C	6.476000	1.791368	1.965996
H	-0.393191	-0.632574	-0.869793
H	0.957334	-2.185025	1.567612
H	-2.478034	-4.159565	0.412079
H	2.221624	-2.846825	-2.479064
H	-2.232362	0.749149	-0.099169
H	3.006017	-0.884851	1.989093
H	-4.381397	-2.769632	1.104775
H	4.301806	-1.609590	-2.031384
H	-7.913641	1.251374	-0.201701
H	-8.426866	0.964552	1.473079
H	-7.584555	-0.314572	0.578246
H	-3.865593	3.788273	-0.059499
H	-5.135322	4.029229	1.165421
H	-3.425898	4.063134	1.638169
H	6.234212	2.833155	-2.217820
H	5.883495	1.685328	-3.524202
H	4.547892	2.473601	-2.659862
H	6.153477	0.954521	2.585505
H	7.506581	2.037342	2.205952
H	5.843378	2.656030	2.164351

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	1.768979
S1	C12	1.769648
S2	P4	1.915224
S3	P5	1.915341
P4	O9	1.591764
P4	O8	1.591188
P4	O6	1.615480
P5	O10	1.591321
P5	O11	1.591371
P5	O7	1.618679
O6	C14	1.376233
O7	C15	1.382304
O8	C24	1.433446
O9	C25	1.434058
O10	C26	1.433437
O11	C27	1.433750
C12	C16	1.390752
C12	C18	1.391116
C13	C19	1.389223
C13	C17	1.393129
C14	C22	1.385527
C14	C20	1.388332
C15	C21	1.386972
C15	C23	1.383433
C16	H28	1.081965
C16	C20	1.385508
C17	C21	1.383393
C17	H29	1.082167
C18	H30	1.082386
C18	C22	1.385145
C19	C23	1.387714
C19	H31	1.082049
C20	H32	1.081423
C21	H33	1.082003
C22	H34	1.082175
C23	H35	1.081790
C24	H36	1.089266
C24	H37	1.086360
C24	H38	1.089755
C25	H40	1.089723
C25	H41	1.086389
C25	H39	1.089508
C26	H42	1.089707
C26	H43	1.086220
C26	H44	1.089277
C27	H46	1.086361
C27	H47	1.089585
C27	H45	1.090012

Solvation input


CPCM Dielectric	-0.03501670Eh
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	-2950.72121374	Eh
Nuclear Repulsion	3311.09477494	Eh
Electronic Energy	-6261.81598867	Eh
One Electron Energy	-10654.23594225	Eh
Two Electron Energy	4392.41995358	Eh
Potential Energy	-5893.29239399	Eh
Kinetic Energy	2942.57118026	Eh
Virial Ratio	2.00276970
Dispersion correction	-0.023165317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81437	-0.35222	0.46215
y	9.15219	-8.20173	0.95046
z	2.57769	-1.75245	0.82524
μ [Debye]			3.40826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72121374	Eh
Final Single Point Energy	-2950.74437905
CPCM Dielectric	-0.0350167	Eh
Nuclear Repulsion	3311.09477494	Eh
Dispersion correction	-0.023165317	Eh

Report data

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