Cadusafos_CONF554_water

Title:	Cadusafos_CONF554_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386908
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_CONF554_water
S	1.024920	0.749232	-1.026814
S	-0.842931	-1.245076	1.037336
P	-0.151596	0.674706	0.693982
O	-1.471339	1.434027	0.202019
O	0.489691	1.192438	1.933620
C	2.778442	0.783834	-0.428978
C	-1.756183	-1.688055	-0.513053
C	3.150078	-0.364647	0.497938
C	-1.609393	-3.188361	-0.746360
C	3.143073	2.150628	0.119487
C	-3.216022	-1.289034	-0.401139
C	2.976795	-1.741825	-0.114379
C	-0.196393	-3.669734	-1.020668
C	-1.439024	2.836702	-0.155266
C	-2.849782	3.362208	-0.122773
H	3.302946	0.638424	-1.378051
H	-1.273000	-1.152918	-1.334576
H	2.596068	-0.288287	1.434918
H	4.201295	-0.214937	0.761376
H	-2.039095	-3.734080	0.098666
H	-2.242801	-3.421637	-1.606736
H	4.216715	2.184727	0.313877
H	2.628044	2.367360	1.052895
H	2.909352	2.940988	-0.592483
H	-3.733629	-1.546929	-1.327119
H	-3.345065	-0.222446	-0.235692
H	-3.706101	-1.822686	0.414028
H	1.939786	-1.930240	-0.387751
H	3.278152	-2.518361	0.589157
H	3.585512	-1.854694	-1.013163
H	0.264990	-3.101270	-1.830104
H	-0.202777	-4.719019	-1.316628
H	0.443527	-3.582397	-0.143302
H	-1.007301	2.937368	-1.151839
H	-0.805542	3.382539	0.546450
H	-2.841923	4.414359	-0.407169
H	-3.491411	2.831672	-0.826503
H	-3.283624	3.287358	0.873984

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	1.852956
S1	P3	2.085877
S2	C7	1.853096
S2	P3	2.069154
P3	O5	1.488623
P3	O4	1.600099
O4	C14	1.447824
C6	H16	1.094070
C6	C10	1.517200
C6	C8	1.521938
C7	H17	1.093040
C7	C11	1.517522
C7	C9	1.525417
C8	C12	1.517095
C8	H18	1.091187
C8	H19	1.094015
C9	C13	1.517740
C9	H21	1.093559
C9	H20	1.093856
C10	H22	1.091631
C10	H24	1.089126
C10	H23	1.087878
C11	H27	1.090623
C11	H25	1.091726
C11	H26	1.087030
C12	H29	1.090315
C12	H28	1.088862
C12	H30	1.091370
C13	H31	1.091427
C13	H33	1.089448
C13	H32	1.090244
C14	H35	1.091624
C14	C15	1.505806
C14	H34	1.090723
C15	H38	1.089654
C15	H36	1.089938
C15	H37	1.090134

Solvation input


CPCM Dielectric	-0.02568760Eh
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	-1683.31401998	Eh
Nuclear Repulsion	1594.19785858	Eh
Electronic Energy	-3277.51187856	Eh
One Electron Energy	-5486.43803695	Eh
Two Electron Energy	2208.92615838	Eh
Potential Energy	-3361.85510709	Eh
Kinetic Energy	1678.54108711	Eh
Virial Ratio	2.00284350
Dispersion correction	-0.019182594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.52834	-1.71913	-0.19079
y	-5.97869	5.86575	-0.11294
z	-8.64888	6.39358	-2.25530
μ [Debye]			5.76015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31401998	Eh
Final Single Point Energy	-1683.33320258
CPCM Dielectric	-0.0256876	Eh
Nuclear Repulsion	1594.19785858	Eh
Dispersion correction	-0.019182594	Eh

Report data

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