Cadusafos_CONF1068_water

Title:	Cadusafos_CONF1068_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386951
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_CONF1068_water
S	1.597706	1.150193	-0.543724
S	-0.617179	-1.271577	-0.791756
P	-0.204018	0.477108	0.230223
O	-1.271138	1.486160	-0.406139
O	-0.234201	0.371444	1.716849
C	2.820331	0.399659	0.629031
C	-2.168375	-1.806065	0.079495
C	4.116119	1.185288	0.438994
C	-3.066141	-2.446883	-0.974425
C	2.972639	-1.087661	0.382515
C	-1.821290	-2.723782	1.235662
C	5.205667	0.744493	1.406972
C	-4.406242	-2.888646	-0.403143
C	-1.465501	2.815093	0.133308
C	-2.943364	3.103330	0.171226
H	2.438938	0.582366	1.634511
H	-2.659578	-0.903704	0.450388
H	3.914101	2.248088	0.588053
H	4.469781	1.071210	-0.589568
H	-3.236344	-1.727147	-1.777307
H	-2.556465	-3.304729	-1.422729
H	3.673784	-1.518183	1.098561
H	3.348936	-1.284976	-0.621987
H	2.029330	-1.619026	0.502291
H	-1.361109	-3.647764	0.882929
H	-2.721187	-2.986569	1.793873
H	-1.134907	-2.244768	1.931390
H	6.068947	1.405285	1.329910
H	5.552733	-0.268215	1.203712
H	4.855884	0.777889	2.440172
H	-4.303273	-3.721995	0.291495
H	-5.071413	-3.212540	-1.203707
H	-4.900104	-2.071338	0.125634
H	-0.942072	3.516072	-0.517570
H	-1.031812	2.893179	1.131666
H	-3.392754	3.020713	-0.818587
H	-3.463387	2.426540	0.849300
H	-3.101960	4.122072	0.525199

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	2.073221
S1	C6	1.852962
S2	P3	2.067134
S2	C7	1.857677
P3	O5	1.490682
P3	O4	1.600590
O4	C14	1.447357
C6	H16	1.090794
C6	C10	1.515285
C6	C8	1.527218
C7	H17	1.092290
C7	C9	1.525575
C7	C11	1.516375
C8	H18	1.092050
C8	H19	1.093632
C8	C12	1.522628
C9	H21	1.093913
C9	C13	1.522297
C9	H20	1.091608
C10	H24	1.089278
C10	H23	1.090668
C10	H22	1.090722
C11	H25	1.090839
C11	H26	1.091087
C11	H27	1.088400
C12	H28	1.089879
C12	H30	1.091314
C12	H29	1.089654
C13	H33	1.091557
C13	H31	1.089768
C13	H32	1.090075
C14	H35	1.091285
C14	C15	1.506186
C14	H34	1.090409
C15	H38	1.090085
C15	H37	1.090070
C15	H36	1.090187

Solvation input


CPCM Dielectric	-0.02438733Eh
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	-1683.31625735	Eh
Nuclear Repulsion	1536.20576308	Eh
Electronic Energy	-3219.52202043	Eh
One Electron Energy	-5370.62113869	Eh
Two Electron Energy	2151.09911826	Eh
Potential Energy	-3361.85056416	Eh
Kinetic Energy	1678.53430681	Eh
Virial Ratio	2.00284888
Dispersion correction	-0.016409903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.28810	2.11130	-0.17680
y	-6.56763	6.72283	0.15520
z	6.59555	-6.86312	-0.26757
μ [Debye]			0.90562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31625735	Eh
Final Single Point Energy	-1683.33266726
CPCM Dielectric	-0.02438733	Eh
Nuclear Repulsion	1536.20576308	Eh
Dispersion correction	-0.016409903	Eh

Report data

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