Cadusafos_CONF193_water

Title:	Cadusafos_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386939
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_CONF193_water
S	1.698268	1.160929	-0.416935
S	-0.709503	-0.996044	-1.021609
P	0.072115	0.228086	0.466167
O	-0.940823	1.439019	0.711116
O	0.341844	-0.491351	1.737505
C	3.050847	-0.058853	-0.063932
C	-1.824474	-2.113395	-0.050106
C	4.342505	0.726342	0.130711
C	-3.022439	-1.360332	0.514594
C	3.150725	-1.078574	-1.179349
C	-2.208004	-3.236119	-0.999840
C	4.352940	1.646160	1.340113
C	-3.963109	-2.260458	1.306153
C	-1.443470	2.290348	-0.336112
C	-2.853669	2.696707	0.004020
H	2.789584	-0.547545	0.875872
H	-1.218687	-2.516758	0.763031
H	4.576480	1.286772	-0.778902
H	5.135855	-0.018991	0.236991
H	-2.676160	-0.563817	1.174474
H	-3.564587	-0.877663	-0.302843
H	2.223655	-1.638027	-1.299309
H	3.943780	-1.792638	-0.949935
H	3.388286	-0.603083	-2.131369
H	-2.762584	-4.001958	-0.457893
H	-1.331635	-3.718068	-1.432755
H	-2.841045	-2.876576	-1.812506
H	5.340043	2.088747	1.474901
H	4.107811	1.101007	2.253219
H	3.638649	2.463522	1.241274
H	-4.466817	-2.991443	0.674434
H	-4.734685	-1.662322	1.791043
H	-3.428647	-2.803628	2.087552
H	-1.422485	1.768538	-1.296084
H	-0.789504	3.160985	-0.409763
H	-3.519127	1.833780	0.038940
H	-2.903167	3.216761	0.960562
H	-3.223631	3.374753	-0.764973

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	2.072303
S1	C6	1.855249
S2	P3	2.079158
S2	C7	1.853497
P3	O4	1.597624
P3	O5	1.485478
O4	C14	1.440174
C6	H16	1.091013
C6	C10	1.514583
C6	C8	1.524073
C7	H17	1.091271
C7	C11	1.519737
C7	C9	1.523519
C8	H18	1.093719
C8	C12	1.519483
C8	H19	1.093719
C9	H20	1.090774
C9	H21	1.093205
C9	C13	1.523697
C10	H23	1.091538
C10	H24	1.090353
C10	H22	1.089420
C11	H26	1.089822
C11	H27	1.091072
C11	H25	1.089851
C12	H30	1.089982
C12	H28	1.090148
C12	H29	1.091349
C13	H32	1.090053
C13	H33	1.091452
C13	H31	1.089555
C14	C15	1.506479
C14	H34	1.092828
C14	H35	1.091377
C15	H37	1.089899
C15	H36	1.090274
C15	H38	1.089940

Solvation input


CPCM Dielectric	-0.02656007Eh
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	-1683.31598422	Eh
Nuclear Repulsion	1560.35410882	Eh
Electronic Energy	-3243.67009304	Eh
One Electron Energy	-5418.74267396	Eh
Two Electron Energy	2175.07258092	Eh
Potential Energy	-3361.86671832	Eh
Kinetic Energy	1678.55073410	Eh
Virial Ratio	2.00283891
Dispersion correction	-0.017267169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79808	4.36249	-0.43558
y	-5.21528	5.22757	0.01229
z	0.14462	-1.68523	-1.54061
μ [Debye]			4.06954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31598422	Eh
Final Single Point Energy	-1683.33325139
CPCM Dielectric	-0.02656007	Eh
Nuclear Repulsion	1560.35410882	Eh
Dispersion correction	-0.017267169	Eh

Report data

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