Cadusafos_CONF27_water

Title:	Cadusafos_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386932
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_CONF27_water
S	1.039192	0.285328	-1.044275
S	-2.036301	-0.536782	-0.415644
P	-0.401162	0.416266	0.447102
O	-0.889421	1.938609	0.525331
O	0.030520	-0.046878	1.793855
C	2.605584	0.835375	-0.223615
C	-1.936817	-2.286039	0.195394
C	3.216147	-0.255932	0.646345
C	-0.616110	-2.974852	-0.115189
C	2.463452	2.162272	0.499363
C	-2.346121	-2.382410	1.653048
C	3.487402	-1.563834	-0.076351
C	-0.328440	-3.134732	-1.596747
C	-1.357454	2.688058	-0.613062
C	-1.272737	4.156871	-0.290280
H	3.244883	0.982443	-1.098891
H	-2.718037	-2.745994	-0.416554
H	2.584854	-0.429012	1.518650
H	4.159222	0.146970	1.027845
H	0.207385	-2.461587	0.386593
H	-0.672053	-3.964845	0.346756
H	2.018154	2.927691	-0.135315
H	3.454453	2.509967	0.795151
H	1.868504	2.072574	1.407723
H	-2.445388	-3.434712	1.925198
H	-3.306589	-1.901100	1.831720
H	-1.609034	-1.934857	2.315943
H	2.565623	-2.046049	-0.404661
H	4.005765	-2.263610	0.579769
H	4.114928	-1.409727	-0.956054
H	-0.262966	-2.174040	-2.106571
H	-1.109790	-3.719735	-2.084739
H	0.617778	-3.653705	-1.751655
H	-2.388304	2.396978	-0.827164
H	-0.748304	2.453783	-1.489102
H	-0.243776	4.467163	-0.107657
H	-1.648465	4.726801	-1.139966
H	-1.877938	4.414966	0.578472

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	1.851923
S1	P3	2.077491
S2	P3	2.079979
S2	C7	1.855577
P3	O4	1.600639
P3	O5	1.488152
O4	C14	1.441065
C6	H16	1.093819
C6	C10	1.517746
C6	C8	1.523341
C7	C11	1.517093
C7	C9	1.521576
C7	H17	1.093775
C8	H19	1.094195
C8	H18	1.090598
C8	C12	1.518709
C9	C13	1.517672
C9	H21	1.093896
C9	H20	1.092415
C10	H23	1.091084
C10	H24	1.089553
C10	H22	1.089483
C11	H26	1.089074
C11	H27	1.087672
C11	H25	1.091448
C12	H30	1.091520
C12	H28	1.090869
C12	H29	1.090358
C13	H31	1.089558
C13	H32	1.091271
C13	H33	1.090256
C14	H35	1.092426
C14	H34	1.092346
C14	C15	1.506246
C15	H38	1.089776
C15	H37	1.089935
C15	H36	1.090134

Solvation input


CPCM Dielectric	-0.02593390Eh
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	-1683.31338483	Eh
Nuclear Repulsion	1608.74419986	Eh
Electronic Energy	-3292.05758469	Eh
One Electron Energy	-5515.78732094	Eh
Two Electron Energy	2223.72973625	Eh
Potential Energy	-3361.85929171	Eh
Kinetic Energy	1678.54590689	Eh
Virial Ratio	2.00284024
Dispersion correction	-0.019678274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.67240	-9.39808	0.27432
y	-4.82980	4.98384	0.15403
z	-0.54387	-1.00980	-1.55367
μ [Debye]			4.02926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31338483	Eh
Final Single Point Energy	-1683.3330631
CPCM Dielectric	-0.0259339	Eh
Nuclear Repulsion	1608.74419986	Eh
Dispersion correction	-0.019678274	Eh

Report data

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