Temephos_CONF23_water

Title:	Temephos_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392154
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_CONF23_water
S	0.040773	-3.027018	0.327436
S	-5.046421	1.314415	2.570780
S	4.916315	0.851041	-2.777501
P	-5.809476	0.851908	0.876964
P	5.791881	0.753600	-1.077487
O	-4.779373	0.348549	-0.263170
O	4.859860	0.398211	0.196067
O	-6.579921	1.998367	0.086709
O	-6.869659	-0.334881	0.830358
O	6.939185	-0.333305	-0.884370
O	6.512312	2.075088	-0.559729
C	-1.353927	-1.948255	0.189790
C	1.433266	-1.939771	0.239356
C	-3.659919	-0.425901	-0.057678
C	3.734711	-0.395605	0.162414
C	-2.475007	-2.238359	0.958713
C	2.557653	-2.386386	-0.446449
C	-1.399994	-0.890004	-0.714063
C	1.473868	-0.712033	0.895148
C	-3.637218	-1.491967	0.826892
C	3.717728	-1.626129	-0.473235
C	-2.542071	-0.116173	-0.820060
C	2.614785	0.069756	0.836362
C	-6.147790	3.363715	0.140193
C	-7.905103	-0.438323	1.815866
C	7.974134	-0.491738	-1.863594
C	5.922354	3.365903	-0.759741
H	-2.455354	-3.054118	1.669882
H	2.540296	-3.335365	-0.966668
H	-0.544913	-0.655001	-1.334105
H	0.615158	-0.351691	1.446248
H	-4.503409	-1.759239	1.417059
H	4.589817	-2.006663	-0.988240
H	-2.572713	0.715132	-1.512391
H	2.642027	1.031112	1.332750
H	-6.164858	3.737219	1.163202
H	-6.850848	3.931846	-0.462438
H	-5.146252	3.478235	-0.273465
H	-8.450292	-1.352099	1.596270
H	-7.484469	-0.502549	2.819073
H	-8.588048	0.408954	1.759760
H	8.578978	0.410910	-1.946415
H	8.600152	-1.311173	-1.521566
H	7.554551	-0.740954	-2.837855
H	6.598586	4.086993	-0.309125
H	5.816743	3.584843	-1.821563
H	4.949133	3.435716	-0.274122

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	1.768870
S1	C12	1.768577
S2	P4	1.914466
S3	P5	1.914721
P4	O9	1.592052
P4	O8	1.591369
P4	O6	1.616907
P5	O10	1.592157
P5	O11	1.591674
P5	O7	1.617685
O6	C14	1.376654
O7	C15	1.377402
O8	C24	1.433099
O9	C25	1.433203
O10	C26	1.433562
O11	C27	1.433269
C12	C16	1.390044
C12	C18	1.392468
C13	C19	1.392499
C13	C17	1.390698
C14	C20	1.385452
C14	C22	1.388071
C15	C21	1.385109
C15	C23	1.387444
C16	H28	1.082410
C16	C20	1.387520
C17	C21	1.387257
C17	H29	1.082354
C18	H30	1.082055
C18	C22	1.383615
C19	H31	1.082100
C19	C23	1.384320
C20	H32	1.081674
C21	H33	1.081931
C22	H34	1.082280
C23	H35	1.082289
C24	H36	1.089194
C24	H37	1.086383
C24	H38	1.089636
C25	H40	1.089717
C25	H39	1.086481
C25	H41	1.089697
C26	H44	1.089653
C26	H43	1.086442
C26	H42	1.089711
C27	H46	1.089291
C27	H45	1.086423
C27	H47	1.089889

Solvation input


CPCM Dielectric	-0.03564284Eh
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	-2950.72062100	Eh
Nuclear Repulsion	3243.18693629	Eh
Electronic Energy	-6193.90755729	Eh
One Electron Energy	-10518.18917164	Eh
Two Electron Energy	4324.28161435	Eh
Potential Energy	-5893.26573239	Eh
Kinetic Energy	2942.54511139	Eh
Virial Ratio	2.00277838
Dispersion correction	-0.022710710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28735	0.23699	-0.05037
y	7.84984	-6.62948	1.22035
z	-0.74935	0.65561	-0.09374
μ [Debye]			3.11366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.720621	Eh
Final Single Point Energy	-2950.74333171
CPCM Dielectric	-0.03564284	Eh
Nuclear Repulsion	3243.18693629	Eh
Dispersion correction	-0.022710710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License