Temephos_CONF477_water

Title:	Temephos_CONF477_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392077
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_CONF477_water
S	-0.198228	-3.053626	-0.350975
S	-4.224954	2.694439	0.862898
S	6.128459	-0.631890	-1.962944
P	-5.494176	1.263516	0.826882
P	5.772691	0.607158	-0.546285
O	-5.037868	-0.161578	1.442191
O	4.216326	0.878502	-0.201159
O	-5.992159	0.790386	-0.615773
O	-6.785785	1.574579	1.697154
O	6.329524	0.253487	0.902777
O	6.286029	2.102271	-0.731951
C	-1.607396	-2.118214	0.171470
C	1.104658	-1.857615	-0.288545
C	-3.891934	-0.798245	0.999321
C	3.221586	-0.073160	-0.240930
C	-2.823639	-2.365144	-0.455720
C	0.990666	-0.621097	-0.919246
C	-1.545656	-1.209614	1.224990
C	2.289266	-2.193307	0.354973
C	-3.973342	-1.710751	-0.037663
C	2.044637	0.274307	-0.889326
C	-2.685283	-0.535481	1.629774
C	3.356636	-1.306439	0.374793
C	-6.212767	1.740296	-1.666282
C	-7.885477	0.655222	1.808397
C	7.659869	-0.252499	1.077233
C	6.175277	2.772922	-1.993853
H	-2.882544	-3.062997	-1.280896
H	0.078694	-0.349122	-1.434588
H	-0.609846	-1.018410	1.733483
H	2.387876	-3.147034	0.856619
H	-4.919679	-1.912766	-0.521401
H	1.956272	1.238706	-1.372512
H	-2.638239	0.172453	2.446466
H	4.263139	-1.580484	0.897710
H	-5.293111	2.271928	-1.908621
H	-6.986531	2.457912	-1.394222
H	-6.540777	1.172429	-2.532584
H	-8.199365	0.281544	0.834702
H	-7.624966	-0.180273	2.456338
H	-8.705852	1.210757	2.254288
H	7.761893	-0.496971	2.130820
H	7.817913	-1.151528	0.482009
H	8.401918	0.498781	0.807960
H	6.712268	2.231632	-2.772093
H	5.131907	2.891887	-2.285814
H	6.624244	3.753615	-1.862726

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	1.769704
S1	C12	1.770226
S2	P4	1.913051
S3	P5	1.915394
P4	O9	1.588203
P4	O8	1.597840
P4	O6	1.617935
P5	O11	1.591650
P5	O7	1.617100
P5	O10	1.592145
O6	C14	1.383706
O7	C15	1.377225
O8	C24	1.433376
O9	C25	1.437677
O10	C26	1.433972
O11	C27	1.433330
C12	C16	1.390535
C12	C18	1.392577
C13	C19	1.389281
C13	C17	1.392751
C14	C22	1.386551
C14	C20	1.383702
C15	C21	1.387934
C15	C23	1.385038
C16	H28	1.082305
C16	C20	1.387378
C17	H29	1.082239
C17	C21	1.383293
C18	C22	1.384578
C18	H30	1.082065
C19	C23	1.387878
C19	H31	1.082113
C20	H32	1.081835
C21	H33	1.082286
C22	H34	1.081836
C23	H35	1.081800
C24	H36	1.089554
C24	H37	1.089817
C24	H38	1.086528
C25	H41	1.086487
C25	H39	1.089148
C25	H40	1.088919
C26	H42	1.086380
C26	H43	1.089735
C26	H44	1.089755
C27	H47	1.086519
C27	H45	1.089501
C27	H46	1.089961

Solvation input


CPCM Dielectric	-0.03763714Eh
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	-2950.72140486	Eh
Nuclear Repulsion	3265.30697469	Eh
Electronic Energy	-6216.02837955	Eh
One Electron Energy	-10562.51314881	Eh
Two Electron Energy	4346.48476926	Eh
Potential Energy	-5893.27034330	Eh
Kinetic Energy	2942.54893844	Eh
Virial Ratio	2.00277734
Dispersion correction	-0.023327145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33308	2.26793	-1.06515
y	3.27677	-3.21422	0.06255
z	-2.97156	2.57419	-0.39736
μ [Debye]			2.89402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72140486	Eh
Final Single Point Energy	-2950.744732
CPCM Dielectric	-0.03763714	Eh
Nuclear Repulsion	3265.30697469	Eh
Dispersion correction	-0.023327145	Eh

Report data

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