Cadusafos_CONF740_water

Title:	Cadusafos_CONF740_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386889
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF740_water
S	1.533317	-0.240052	-0.661801
S	-1.691189	-0.441439	-0.933416
P	-0.208455	0.570966	0.101556
O	-0.279593	2.029302	-0.553356
O	-0.296926	0.545728	1.588557
C	2.780164	0.375543	0.566200
C	-1.632629	-2.087392	-0.085294
C	4.059660	0.715005	-0.187754
C	-2.546713	-2.086293	1.134386
C	2.999150	-0.667425	1.644177
C	-2.010308	-3.127650	-1.126435
C	3.926894	1.871165	-1.163175
C	-2.399556	-3.346072	1.977130
C	-0.954992	3.126462	0.101481
C	-2.455514	3.048824	-0.038027
H	2.377127	1.290424	1.005654
H	-0.596945	-2.251337	0.224477
H	4.434113	-0.176590	-0.698976
H	4.808042	0.963873	0.570046
H	-2.320013	-1.218505	1.754397
H	-3.583013	-1.973003	0.805031
H	2.075287	-0.907798	2.167545
H	3.712909	-0.290955	2.379608
H	3.404638	-1.589227	1.225477
H	-3.025241	-2.972944	-1.496698
H	-1.966610	-4.125607	-0.689757
H	-1.328852	-3.110685	-1.976124
H	4.897263	2.127534	-1.588566
H	3.537680	2.761934	-0.666854
H	3.258638	1.633635	-1.990930
H	-1.365524	-3.487692	2.297047
H	-2.709089	-4.244117	1.442267
H	-3.013391	-3.275146	2.875345
H	-0.566834	4.018924	-0.385943
H	-0.659808	3.167740	1.150809
H	-2.759700	2.995002	-1.083423
H	-2.874317	2.193496	0.492678
H	-2.893905	3.950201	0.391324

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	C6	1.855147
S1	P3	2.067422
S2	C7	1.852539
S2	P3	2.072349
P3	O5	1.489844
P3	O4	1.600223
O4	C14	1.445246
C6	C8	1.523414
C6	C10	1.515840
C6	H16	1.092047
C7	H17	1.093379
C7	C9	1.524195
C7	C11	1.519458
C8	H19	1.093742
C8	C12	1.518479
C8	H18	1.093849
C9	H20	1.090350
C9	H21	1.093264
C9	C13	1.522799
C10	H24	1.090619
C10	H23	1.091806
C10	H22	1.088676
C11	H26	1.090191
C11	H25	1.091383
C11	H27	1.089331
C12	H28	1.090091
C12	H29	1.091463
C12	H30	1.090030
C13	H31	1.091616
C13	H33	1.090236
C13	H32	1.090126
C14	C15	1.508992
C14	H35	1.090838
C14	H34	1.088456
C15	H38	1.090417
C15	H36	1.090082
C15	H37	1.090243

Solvation input


CPCM Dielectric	-0.02393508Eh
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	-1683.31610806	Eh
Nuclear Repulsion	1563.86207740	Eh
Electronic Energy	-3247.17818546	Eh
One Electron Energy	-5426.04357507	Eh
Two Electron Energy	2178.86538961	Eh
Potential Energy	-3361.86157659	Eh
Kinetic Energy	1678.54546853	Eh
Virial Ratio	2.00284213
Dispersion correction	-0.017162871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59411	-2.23424	0.35987
y	-5.17647	5.20462	0.02815
z	6.84758	-6.98903	-0.14145
μ [Debye]			0.98544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31610806	Eh
Final Single Point Energy	-1683.33327093
CPCM Dielectric	-0.02393508	Eh
Nuclear Repulsion	1563.8620774	Eh
Dispersion correction	-0.017162871	Eh

Report data

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