Temephos_CONF509_water

Title:	Temephos_CONF509_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392059
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_CONF509_water
S	-0.222368	-3.155161	-0.301064
S	-3.965050	2.458796	-0.194014
S	6.210608	-0.695375	-1.606262
P	-5.436969	1.342954	0.304600
P	5.683399	0.645312	-0.345270
O	-5.036963	-0.018313	1.100912
O	4.094565	0.888544	-0.175692
O	-6.309863	0.884918	-0.938635
O	-6.534534	1.927517	1.298472
O	6.100817	0.432012	1.176436
O	6.175613	2.135203	-0.609995
C	-1.643775	-2.184455	0.116588
C	1.063730	-1.938184	-0.262645
C	-3.910520	-0.739049	0.757651
C	3.131560	-0.095250	-0.211827
C	-2.812198	-2.359809	-0.614863
C	2.236002	-2.219717	0.426729
C	-1.623217	-1.291151	1.185196
C	0.938978	-0.727980	-0.940557
C	-3.955241	-1.641405	-0.290395
C	3.278556	-1.303451	0.449630
C	-2.751419	-0.553403	1.495682
C	1.967944	0.195895	-0.910189
C	-7.485962	0.067500	-0.807093
C	-6.155611	2.506035	2.553837
C	7.428452	0.013567	1.520023
C	6.183018	2.692447	-1.931011
H	-2.836463	-3.046769	-1.450767
H	2.342925	-3.151321	0.966750
H	-0.723010	-1.156119	1.770360
H	0.036593	-0.497463	-1.491769
H	-4.865552	-1.782178	-0.859239
H	4.172199	-1.536372	1.012657
H	-2.735689	0.151077	2.316769
H	1.869546	1.139655	-1.430682
H	-7.657835	-0.386138	-1.779273
H	-8.343965	0.681450	-0.538851
H	-7.356414	-0.722481	-0.068195
H	-5.812521	1.739256	3.247835
H	-5.373406	3.253734	2.420975
H	-7.042763	2.985570	2.957572
H	7.700551	-0.899638	0.991171
H	8.153472	0.794974	1.294391
H	7.426632	-0.178005	2.589176
H	6.654704	3.667873	-1.852850
H	6.756234	2.069039	-2.616608
H	5.168357	2.812176	-2.310039

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	1.771033
S1	C12	1.771186
S2	P4	1.913182
S3	P5	1.914547
P4	O6	1.627011
P4	O9	1.591900
P4	O8	1.586624
P5	O10	1.592270
P5	O7	1.616265
P5	O11	1.591267
O6	C14	1.380638
O7	C15	1.377147
O8	C24	1.438292
O9	C25	1.433251
O10	C26	1.433793
O11	C27	1.433757
C12	C18	1.392960
C12	C16	1.389598
C13	C17	1.388783
C13	C19	1.392739
C14	C22	1.386604
C14	C20	1.383708
C15	C21	1.385237
C15	C23	1.387976
C16	C20	1.388500
C16	H28	1.082238
C17	C21	1.388159
C17	H29	1.082100
C18	H30	1.082138
C18	C22	1.383298
C19	H31	1.082253
C19	C23	1.383199
C20	H32	1.082620
C21	H33	1.081596
C22	H34	1.082000
C23	H35	1.082256
C24	H37	1.088603
C24	H38	1.089414
C24	H36	1.086491
C25	H39	1.089630
C25	H41	1.086275
C25	H40	1.090207
C26	H43	1.089569
C26	H44	1.086182
C26	H42	1.089801
C27	H45	1.086302
C27	H46	1.089613
C27	H47	1.089740

Solvation input


CPCM Dielectric	-0.03893029Eh
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	-2950.72189058	Eh
Nuclear Repulsion	3280.15994781	Eh
Electronic Energy	-6230.88183839	Eh
One Electron Energy	-10592.20750304	Eh
Two Electron Energy	4361.32566466	Eh
Potential Energy	-5893.27536223	Eh
Kinetic Energy	2942.55347165	Eh
Virial Ratio	2.00277596
Dispersion correction	-0.023794366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48705	1.50129	-0.98576
y	3.63998	-3.44671	0.19326
z	5.09544	-3.59616	1.49927
μ [Debye]			4.58715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72189058	Eh
Final Single Point Energy	-2950.74568495
CPCM Dielectric	-0.03893029	Eh
Nuclear Repulsion	3280.15994781	Eh
Dispersion correction	-0.023794366	Eh

Report data

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