Temephos_CONF559_water

Title:	Temephos_CONF559_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392029
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_CONF559_water
S	-0.001862	-2.923692	-0.946971
S	-4.717604	2.134248	-0.701235
S	7.095379	1.788496	0.985714
P	-5.726349	0.897315	0.356891
P	5.815312	0.741244	0.023361
O	-4.891957	-0.284510	1.081211
O	4.623735	0.229644	0.983736
O	-6.848305	0.036359	-0.372409
O	-6.527356	1.489440	1.599095
O	5.109042	1.435785	-1.228747
O	6.297147	-0.637466	-0.611070
C	-1.426115	-2.066935	-0.339646
C	1.343007	-1.941682	-0.348423
C	-3.751788	-0.862481	0.565263
C	3.543389	-0.494203	0.497797
C	-2.537401	-1.974108	-1.169594
C	1.345475	-0.552769	-0.446754
C	-1.493274	-1.561239	0.955959
C	2.452908	-2.596875	0.173716
C	-3.709402	-1.385759	-0.716341
C	2.440440	0.174659	-0.011988
C	-2.646900	-0.939024	1.400241
C	3.563946	-1.874545	0.584394
C	-7.767101	0.641139	-1.291619
C	-5.975303	2.549992	2.390428
C	4.753743	2.823393	-1.214027
C	7.392048	-0.669200	-1.536343
H	-2.498960	-2.358853	-2.180371
H	0.492956	-0.029255	-0.859215
H	-0.644438	-1.638196	1.622460
H	2.456827	-3.674756	0.270085
H	-4.571216	-1.344928	-1.369334
H	2.427597	1.255372	-0.067622
H	-2.694795	-0.530853	2.401470
H	4.423736	-2.386852	0.995302
H	-8.395497	-0.159688	-1.670700
H	-7.237963	1.107169	-2.121639
H	-8.391548	1.381861	-0.793428
H	-5.821781	3.444110	1.787916
H	-6.700483	2.761270	3.170833
H	-5.032044	2.252932	2.847671
H	4.037316	3.042931	-0.423639
H	5.635983	3.448402	-1.087622
H	4.297812	3.035127	-2.176570
H	7.124529	-0.184396	-2.474553
H	8.274467	-0.186848	-1.115237
H	7.612439	-1.716319	-1.723566

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	1.769541
S1	C12	1.769569
S2	P4	1.914994
S3	P5	1.913487
P4	O9	1.592261
P4	O8	1.591197
P4	O6	1.617887
P5	O7	1.613664
P5	O10	1.596552
P5	O11	1.592328
O6	C14	1.378491
O7	C15	1.388250
O8	C24	1.433489
O9	C25	1.433786
O10	C26	1.432449
O11	C27	1.433857
C12	C16	1.390103
C12	C18	1.392419
C13	C19	1.390607
C13	C17	1.392392
C14	C22	1.387020
C14	C20	1.384964
C15	C23	1.383208
C15	C21	1.386994
C16	H28	1.082209
C16	C20	1.387508
C17	H29	1.082118
C17	C21	1.384602
C18	C22	1.383976
C18	H30	1.081974
C19	H31	1.082188
C19	C23	1.387380
C20	H32	1.082031
C21	H33	1.082220
C22	H34	1.082292
C23	H35	1.081916
C24	H36	1.086236
C24	H37	1.089084
C24	H38	1.089402
C25	H39	1.089053
C25	H41	1.089520
C25	H40	1.086074
C26	H42	1.089118
C26	H43	1.088560
C26	H44	1.085907
C27	H45	1.089422
C27	H46	1.090255
C27	H47	1.086316

Solvation input


CPCM Dielectric	-0.03806847Eh
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	-2950.72151811	Eh
Nuclear Repulsion	3262.64018321	Eh
Electronic Energy	-6213.36170132	Eh
One Electron Energy	-10556.52826636	Eh
Two Electron Energy	4343.16656504	Eh
Potential Energy	-5893.27317563	Eh
Kinetic Energy	2942.55165752	Eh
Virial Ratio	2.00277645
Dispersion correction	-0.023390861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.36254	3.78230	-1.58024
y	5.67436	-5.29123	0.38313
z	-5.05691	4.12353	-0.93338
μ [Debye]			4.76555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72151811	Eh
Final Single Point Energy	-2950.74490897
CPCM Dielectric	-0.03806847	Eh
Nuclear Repulsion	3262.64018321	Eh
Dispersion correction	-0.023390861	Eh

Report data

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