Cadusafos_CONF1140_water

Title:	Cadusafos_CONF1140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386946
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_CONF1140_water
S	1.461105	-0.703380	-0.436088
S	-1.423768	-1.338957	0.913011
P	0.072307	0.086890	0.884785
O	-0.460110	1.378659	0.103859
O	0.523018	0.332827	2.283169
C	2.567243	0.697545	-0.943014
C	-2.039815	-1.374919	-0.834598
C	3.045070	1.569377	0.209434
C	-2.214935	-2.830899	-1.250464
C	1.973507	1.492710	-2.090682
C	-3.328824	-0.582863	-0.940221
C	3.827856	0.831923	1.281403
C	-0.922021	-3.621997	-1.343799
C	-1.257290	2.381495	0.774505
C	-1.175779	3.655765	-0.023454
H	3.424046	0.132169	-1.321613
H	-1.269190	-0.917090	-1.458384
H	2.204870	2.114347	0.646860
H	3.687106	2.333967	-0.237327
H	-2.917483	-3.324624	-0.572715
H	-2.701584	-2.818350	-2.229980
H	2.732608	2.172567	-2.482039
H	1.120525	2.092782	-1.780193
H	1.658932	0.844111	-2.907184
H	-3.683056	-0.598820	-1.972663
H	-3.191342	0.458391	-0.652260
H	-4.111396	-1.009132	-0.311501
H	4.191507	1.529037	2.036391
H	4.695330	0.326746	0.853911
H	3.225209	0.080817	1.790226
H	-1.119008	-4.636653	-1.690566
H	-0.417405	-3.696358	-0.380297
H	-0.227837	-3.160872	-2.047676
H	-0.885482	2.536242	1.788089
H	-2.286179	2.022731	0.840278
H	-1.548123	3.520128	-1.038822
H	-1.788710	4.417587	0.458206
H	-0.152669	4.029139	-0.071057

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	1.855561
S1	P3	2.073160
S2	C7	1.853360
S2	P3	2.066900
P3	O5	1.489665
P3	O4	1.600619
O4	C14	1.446009
C6	H16	1.094120
C6	C10	1.517218
C6	C8	1.522020
C7	C9	1.524300
C7	H17	1.092053
C7	C11	1.516593
C8	H18	1.092827
C8	H19	1.093802
C8	C12	1.518456
C9	H20	1.093930
C9	H21	1.093817
C9	C13	1.518609
C10	H24	1.089180
C10	H22	1.091604
C10	H23	1.088149
C11	H25	1.091637
C11	H26	1.089051
C11	H27	1.090602
C12	H29	1.091084
C12	H30	1.089149
C12	H28	1.090054
C13	H32	1.090185
C13	H31	1.090219
C13	H33	1.090858
C14	H34	1.090661
C14	H35	1.091627
C14	C15	1.505705
C15	H36	1.089959
C15	H37	1.089979
C15	H38	1.090151

Solvation input


CPCM Dielectric	-0.02959642Eh
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	-1683.31560402	Eh
Nuclear Repulsion	1598.49698361	Eh
Electronic Energy	-3281.81258763	Eh
One Electron Energy	-5494.82613683	Eh
Two Electron Energy	2213.01354920	Eh
Potential Energy	-3361.85568021	Eh
Kinetic Energy	1678.54007619	Eh
Virial Ratio	2.00284505
Dispersion correction	-0.019516407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28833	-0.46493	-0.75326
y	7.95207	-6.83285	1.11922
z	-13.18436	10.56047	-2.62389
μ [Debye]			7.49932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31560402	Eh
Final Single Point Energy	-1683.33512043
CPCM Dielectric	-0.02959642	Eh
Nuclear Repulsion	1598.49698361	Eh
Dispersion correction	-0.019516407	Eh

Report data

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