Cadusafos_CONF575_water

Title:	Cadusafos_CONF575_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386904
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_CONF575_water
S	1.278723	0.563328	1.352920
S	-0.708532	-0.560227	-1.159288
P	-0.565548	0.753468	0.445903
O	-0.469314	2.158141	-0.311348
O	-1.634855	0.598607	1.470806
C	2.475156	0.784689	-0.043833
C	-1.073971	-2.140262	-0.269187
C	3.587975	-0.246625	0.103993
C	-2.581684	-2.317409	-0.143712
C	2.999790	2.207382	-0.048956
C	-0.389292	-3.256579	-1.038555
C	3.144471	-1.684263	-0.102573
C	-2.966205	-3.556194	0.651780
C	-1.617850	2.726576	-0.988028
C	-2.321628	3.720821	-0.101239
H	1.928408	0.581686	-0.967625
H	-0.620861	-2.063624	0.722517
H	4.073212	-0.129513	1.077263
H	4.347260	0.006557	-0.641433
H	-3.005863	-1.436420	0.339191
H	-3.019243	-2.366150	-1.144359
H	2.197179	2.937090	-0.137211
H	3.670691	2.343704	-0.899152
H	3.562089	2.427099	0.859195
H	-0.533739	-4.206720	-0.524587
H	0.683362	-3.087656	-1.119035
H	-0.797872	-3.358838	-2.045235
H	2.401148	-1.992664	0.633365
H	3.992530	-2.364116	-0.017849
H	2.709333	-1.821866	-1.093579
H	-4.046289	-3.593833	0.793120
H	-2.504531	-3.553178	1.640700
H	-2.673952	-4.478242	0.149369
H	-2.299729	1.936910	-1.311645
H	-1.221370	3.204194	-1.882253
H	-1.652024	4.521978	0.211266
H	-3.145443	4.170747	-0.655967
H	-2.736139	3.244054	0.786591

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	P3	2.064018
S1	C6	1.852396
S2	P3	2.079153
S2	C7	1.849956
P3	O4	1.598686
P3	O5	1.489237
O4	C14	1.449189
C6	C10	1.516352
C6	H16	1.092490
C6	C8	1.524410
C7	C9	1.523261
C7	H17	1.093005
C7	C11	1.518840
C8	H19	1.093743
C8	C12	1.518607
C8	H18	1.093812
C9	H20	1.090534
C9	H21	1.093219
C9	C13	1.521595
C10	H24	1.090502
C10	H22	1.088323
C10	H23	1.091570
C11	H26	1.088852
C11	H25	1.089861
C11	H27	1.091237
C12	H29	1.090221
C12	H28	1.090525
C12	H30	1.091042
C13	H33	1.089955
C13	H32	1.091382
C13	H31	1.089943
C14	H35	1.088556
C14	H34	1.092364
C14	C15	1.506725
C15	H37	1.090334
C15	H36	1.089900
C15	H38	1.089664

Solvation input


CPCM Dielectric	-0.02637280Eh
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	-1683.31704940	Eh
Nuclear Repulsion	1578.32430760	Eh
Electronic Energy	-3261.64135700	Eh
One Electron Energy	-5454.52948715	Eh
Two Electron Energy	2192.88813015	Eh
Potential Energy	-3361.86281328	Eh
Kinetic Energy	1678.54576388	Eh
Virial Ratio	2.00284251
Dispersion correction	-0.018375208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.94458	-1.86798	1.07659
y	-10.15904	9.80527	-0.35376
z	-6.01793	4.07726	-1.94067
μ [Debye]			5.71221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3170494	Eh
Final Single Point Energy	-1683.33542461
CPCM Dielectric	-0.0263728	Eh
Nuclear Repulsion	1578.3243076	Eh
Dispersion correction	-0.018375208	Eh

Report data

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