Cadusafos_CONF951_water

Title:	Cadusafos_CONF951_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386865
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_CONF951_water
S	1.381292	-0.515543	0.469489
S	-1.848016	-0.672702	1.126440
P	-0.303808	0.648857	0.737878
O	-0.534681	1.256354	-0.729815
O	-0.225663	1.665420	1.823620
C	2.690619	0.805507	0.440818
C	-1.829186	-1.799991	-0.348861
C	3.478413	0.709948	-0.856790
C	-1.183386	-3.125053	0.040142
C	3.551999	0.638829	1.677691
C	-3.260942	-1.939735	-0.834819
C	2.674895	1.040101	-2.102050
C	-0.984664	-4.053395	-1.149887
C	-1.522379	2.296741	-0.924371
C	-0.868801	3.654764	-0.948744
H	2.183939	1.771710	0.482064
H	-1.234008	-1.312589	-1.123743
H	3.927367	-0.283406	-0.943273
H	4.312438	1.412375	-0.767330
H	-0.213397	-2.932054	0.502589
H	-1.797166	-3.614774	0.800855
H	2.962864	0.742557	2.587833
H	4.327473	1.407023	1.688654
H	4.044606	-0.334061	1.697013
H	-3.685373	-0.974753	-1.107839
H	-3.898933	-2.393364	-0.074725
H	-3.294721	-2.576640	-1.719357
H	3.311989	1.018244	-2.986197
H	2.236711	2.037591	-2.035935
H	1.865008	0.328248	-2.262499
H	-1.929125	-4.368849	-1.593171
H	-0.453347	-4.954316	-0.842520
H	-0.392265	-3.572858	-1.930614
H	-2.294482	2.244382	-0.152801
H	-1.999926	2.071583	-1.876760
H	-1.621540	4.412091	-1.168789
H	-0.416101	3.900749	0.011519
H	-0.101340	3.711299	-1.721208

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	1.860197
S1	P3	2.065774
S2	C7	1.856784
S2	P3	2.069318
P3	O5	1.489410
P3	O4	1.605141
O4	C14	1.447689
C6	H16	1.091776
C6	C8	1.521032
C6	C10	1.516447
C7	H17	1.091897
C7	C11	1.518423
C7	C9	1.524523
C8	H18	1.093522
C8	H19	1.094077
C8	C12	1.518326
C9	H21	1.093269
C9	C13	1.522327
C9	H20	1.091780
C10	H24	1.090665
C10	H22	1.089127
C10	H23	1.091605
C11	H26	1.091125
C11	H27	1.090503
C11	H25	1.088977
C12	H28	1.089992
C12	H29	1.091496
C12	H30	1.090136
C13	H33	1.091507
C13	H32	1.090152
C13	H31	1.089963
C14	H34	1.092797
C14	C15	1.507310
C14	H35	1.088941
C15	H36	1.090220
C15	H37	1.089748
C15	H38	1.090364

Solvation input


CPCM Dielectric	-0.02816042Eh
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	-1683.31530407	Eh
Nuclear Repulsion	1578.62775973	Eh
Electronic Energy	-3261.94306380	Eh
One Electron Energy	-5455.10853125	Eh
Two Electron Energy	2193.16546745	Eh
Potential Energy	-3361.85550120	Eh
Kinetic Energy	1678.54019713	Eh
Virial Ratio	2.00284480
Dispersion correction	-0.018280698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57466	-5.45195	0.12271
y	-3.01822	2.43327	-0.58495
z	-15.60498	13.32118	-2.28380
μ [Debye]			6.00046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31530407	Eh
Final Single Point Energy	-1683.33358477
CPCM Dielectric	-0.02816042	Eh
Nuclear Repulsion	1578.62775973	Eh
Dispersion correction	-0.018280698	Eh

Report data

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