Temephos_CONF206_water

Title:	Temephos_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392168
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_CONF206_water
S	-0.092655	-2.989881	0.072630
S	-4.906241	1.519052	2.794636
S	5.827858	-0.211425	-2.804270
P	-5.717849	0.904541	1.169397
P	5.717504	0.821228	-1.195573
O	-4.737125	0.678156	-0.095351
O	4.904281	0.165696	0.039080
O	-6.814820	1.850944	0.511044
O	-6.463254	-0.500507	1.213265
O	7.090781	1.170227	-0.472149
O	5.015624	2.246652	-1.269209
C	-1.426105	-1.827607	0.027890
C	1.357691	-1.979451	0.044041
C	-3.638268	-0.162007	-0.016653
C	3.723990	-0.535047	-0.023441
C	-1.336466	-0.533256	0.530921
C	2.335268	-2.191943	1.009365
C	-2.636196	-2.279401	-0.493685
C	1.578079	-1.039723	-0.958494
C	-2.439539	0.306127	0.496634
C	3.526655	-1.485087	0.965872
C	-3.748815	-1.453501	-0.502405
C	2.748280	-0.299267	-0.984983
C	-6.640236	3.273442	0.462126
C	-7.301411	-0.856944	2.320891
C	8.127068	0.186586	-0.350283
C	5.273069	3.141339	-2.359563
H	-0.409539	-0.164290	0.949239
H	2.174604	-2.912284	1.800635
H	-2.719451	-3.279442	-0.900135
H	0.831571	-0.867070	-1.722837
H	-2.361645	1.318214	0.870031
H	4.290831	-1.658959	1.712170
H	-4.685649	-1.808567	-0.911238
H	2.877946	0.447581	-1.756201
H	-5.811002	3.542956	-0.192627
H	-6.465575	3.682449	1.457569
H	-7.562357	3.685375	0.060968
H	-7.651023	-1.867924	2.130788
H	-6.742684	-0.837716	3.256420
H	-8.159348	-0.188282	2.394399
H	7.802600	-0.648633	0.270839
H	8.431402	-0.184020	-1.328827
H	8.969660	0.680976	0.125483
H	6.309130	3.479726	-2.351183
H	5.050947	2.667248	-3.315907
H	4.615274	3.994701	-2.219965

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	1.767849
S1	C12	1.769455
S2	P4	1.917742
S3	P5	1.914799
P4	O8	1.591368
P4	O6	1.616372
P4	O9	1.591136
P5	O11	1.590563
P5	O10	1.590922
P5	O7	1.617227
O6	C14	1.385480
O7	C15	1.374058
O8	C24	1.434006
O9	C25	1.434012
O10	C26	1.433978
O11	C27	1.433741
C12	C16	1.391553
C12	C18	1.393011
C13	C17	1.390201
C13	C19	1.391667
C14	C20	1.385483
C14	C22	1.384244
C15	C23	1.390023
C15	C21	1.385733
C16	H28	1.081813
C16	C20	1.386546
C17	C21	1.385980
C17	H29	1.082041
C18	H30	1.082689
C18	C22	1.385680
C19	C23	1.385044
C19	H31	1.082268
C20	H32	1.081579
C21	H33	1.082200
C22	H34	1.082069
C23	H35	1.081375
C24	H36	1.090398
C24	H38	1.086703
C24	H37	1.090275
C25	H40	1.089844
C25	H41	1.090215
C25	H39	1.086484
C26	H43	1.089732
C26	H44	1.086617
C26	H42	1.090258
C27	H46	1.090273
C27	H45	1.089953
C27	H47	1.086466

Solvation input


CPCM Dielectric	-0.03455771Eh
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	-2950.72066059	Eh
Nuclear Repulsion	3244.89185901	Eh
Electronic Energy	-6195.61251959	Eh
One Electron Energy	-10521.62298966	Eh
Two Electron Energy	4326.01047007	Eh
Potential Energy	-5893.26314984	Eh
Kinetic Energy	2942.54248926	Eh
Virial Ratio	2.00277929
Dispersion correction	-0.022603246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29797	1.24823	-0.04974
y	6.90882	-5.80697	1.10186
z	0.24278	-0.27486	-0.03209
μ [Debye]			2.80474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72066059	Eh
Final Single Point Energy	-2950.74326383
CPCM Dielectric	-0.03455771	Eh
Nuclear Repulsion	3244.89185901	Eh
Dispersion correction	-0.022603246	Eh

Report data

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