Cadusafos_CONF767_water

Title:	Cadusafos_CONF767_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386886
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_CONF767_water
S	0.950181	0.474838	-0.876518
S	-2.148447	-0.369552	-0.237744
P	-0.503033	0.561567	0.609901
O	-1.004639	2.074505	0.734264
O	-0.036348	0.060927	1.931007
C	2.507878	0.329313	0.114740
C	-1.526385	-2.111469	-0.350146
C	3.608103	0.993709	-0.708975
C	-1.786682	-2.845848	0.958657
C	2.775997	-1.130319	0.427355
C	-2.204557	-2.744529	-1.552501
C	4.954008	0.971145	0.002509
C	-1.158209	-4.232255	0.985960
C	-1.438910	2.856993	-0.398958
C	-1.047423	4.293753	-0.175572
H	2.364411	0.897153	1.035233
H	-0.450621	-2.049479	-0.537685
H	3.323821	2.028448	-0.911204
H	3.697826	0.495676	-1.679157
H	-1.383371	-2.259743	1.785082
H	-2.865002	-2.917877	1.122921
H	1.941446	-1.587895	0.956159
H	3.656880	-1.227880	1.063524
H	2.954353	-1.700289	-0.485919
H	-1.985237	-2.198872	-2.469532
H	-3.287881	-2.786959	-1.426533
H	-1.847128	-3.766076	-1.685793
H	4.880344	1.399299	1.003922
H	5.686192	1.556672	-0.553446
H	5.351109	-0.039092	0.099358
H	-1.296644	-4.690725	1.965441
H	-0.084368	-4.182047	0.795676
H	-1.597476	-4.903933	0.248259
H	-2.520858	2.751494	-0.490389
H	-0.984840	2.483378	-1.319764
H	-1.400911	4.891848	-1.015495
H	-1.494073	4.697029	0.733096
H	0.035091	4.405187	-0.115998

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	2.080575
S1	C6	1.852077
S2	P3	2.071925
S2	C7	1.853070
P3	O5	1.487870
P3	O4	1.598767
O4	C14	1.443977
C6	C10	1.516622
C6	H16	1.091024
C6	C8	1.526572
C7	C9	1.523165
C7	C11	1.518664
C7	H17	1.093747
C8	H19	1.094230
C8	H18	1.091970
C8	C12	1.522557
C9	H20	1.090485
C9	H21	1.093135
C9	C13	1.522448
C10	H22	1.088800
C10	H23	1.090956
C10	H24	1.091213
C11	H25	1.089398
C11	H27	1.090450
C11	H26	1.091448
C12	H28	1.091591
C12	H29	1.089964
C12	H30	1.089793
C13	H31	1.090294
C13	H33	1.090096
C13	H32	1.091725
C14	H34	1.090918
C14	H35	1.092544
C14	C15	1.505803
C15	H37	1.089865
C15	H36	1.090019
C15	H38	1.089864

Solvation input


CPCM Dielectric	-0.02696974Eh
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	-1683.31561569	Eh
Nuclear Repulsion	1555.68015141	Eh
Electronic Energy	-3238.99576710	Eh
One Electron Energy	-5409.20787856	Eh
Two Electron Energy	2170.21211147	Eh
Potential Energy	-3361.84939775	Eh
Kinetic Energy	1678.53378206	Eh
Virial Ratio	2.00284882
Dispersion correction	-0.016950693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.49933	-12.00639	0.49294
y	-8.84495	8.75875	-0.08620
z	-3.42643	1.48278	-1.94366
μ [Debye]			5.10149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31561569	Eh
Final Single Point Energy	-1683.33256638
CPCM Dielectric	-0.02696974	Eh
Nuclear Repulsion	1555.68015141	Eh
Dispersion correction	-0.016950693	Eh

Report data

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