Cadusafos_CONF611_water

Title:	Cadusafos_CONF611_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386901
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_CONF611_water
S	1.343430	0.150655	-0.819298
S	-1.321764	-0.397712	1.265813
P	-0.155420	1.029997	0.309648
O	-1.023573	1.578264	-0.918541
O	0.303465	2.015722	1.326397
C	2.690476	0.024921	0.444777
C	-1.730322	-1.550262	-0.126794
C	4.002849	-0.151952	-0.310909
C	-0.989135	-2.863284	0.090167
C	2.437779	-1.108145	1.418549
C	-3.240067	-1.689889	-0.201888
C	4.395669	1.021826	-1.192270
C	-1.183274	-3.842761	-1.058611
C	-2.272547	2.273803	-0.694434
C	-2.057076	3.762140	-0.584310
H	2.710614	0.980439	0.971065
H	-1.372177	-1.087854	-1.048903
H	3.972743	-1.077284	-0.893029
H	4.771125	-0.301090	0.452845
H	0.075476	-2.647801	0.201748
H	-1.318080	-3.317471	1.028868
H	2.385929	-2.068806	0.905496
H	1.514188	-0.972181	1.979090
H	3.256394	-1.152446	2.139436
H	-3.720703	-0.722700	-0.345798
H	-3.646965	-2.144914	0.702330
H	-3.516868	-2.321775	-1.046587
H	4.397257	1.954912	-0.626459
H	3.720718	1.148885	-2.038741
H	5.398563	0.877850	-1.594160
H	-0.907384	-3.391007	-2.013399
H	-2.213743	-4.188925	-1.138487
H	-0.555333	-4.722597	-0.917065
H	-2.768813	1.880019	0.195713
H	-2.896556	2.028766	-1.552201
H	-1.572790	4.162688	-1.474623
H	-3.025173	4.253167	-0.481724
H	-1.458085	4.022717	0.287458

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	1.851547
S1	P3	2.072272
S2	C7	1.853280
S2	P3	2.076767
P3	O5	1.488626
P3	O4	1.600854
O4	C14	1.447043
C6	H16	1.091054
C6	C8	1.524686
C6	C10	1.515231
C7	C11	1.518046
C7	C9	1.523305
C7	H17	1.091959
C8	H19	1.093531
C8	H18	1.093622
C8	C12	1.519493
C9	H21	1.093458
C9	C13	1.522089
C9	H20	1.091916
C10	H24	1.091683
C10	H23	1.088904
C10	H22	1.090313
C11	H25	1.089576
C11	H26	1.090974
C11	H27	1.090603
C12	H28	1.091235
C12	H30	1.089973
C12	H29	1.090053
C13	H31	1.091704
C13	H32	1.089989
C13	H33	1.090164
C14	C15	1.507880
C14	H35	1.088666
C14	H34	1.092569
C15	H38	1.089344
C15	H37	1.090341
C15	H36	1.089784

Solvation input


CPCM Dielectric	-0.02683519Eh
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	-1683.31630187	Eh
Nuclear Repulsion	1576.89666280	Eh
Electronic Energy	-3260.21296467	Eh
One Electron Energy	-5451.56702919	Eh
Two Electron Energy	2191.35406452	Eh
Potential Energy	-3361.86561262	Eh
Kinetic Energy	1678.54931075	Eh
Virial Ratio	2.00283995
Dispersion correction	-0.018228987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21927	-2.86166	-0.64238
y	-10.88581	9.30664	-1.57917
z	-6.00679	4.89584	-1.11095
μ [Debye]			5.17221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31630187	Eh
Final Single Point Energy	-1683.33453086
CPCM Dielectric	-0.02683519	Eh
Nuclear Repulsion	1576.8966628	Eh
Dispersion correction	-0.018228987	Eh

Report data

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