Coumaphos_CONF133_octanol

Title:	Coumaphos_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385579
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF133_octanol
Cl	5.815349	0.974362	0.385106
S	-2.694956	-1.335046	1.651438
P	-2.992131	-0.503379	-0.054411
O	-1.852601	-0.789229	-1.185999
O	2.414174	-0.907090	0.815042
O	-4.277607	-0.942578	-0.871717
O	-3.126872	1.075985	-0.094631
O	4.333339	-1.059845	1.853658
C	2.032486	0.661275	-0.945495
C	1.591228	-0.357570	-0.104916
C	3.401015	1.122462	-0.828527
C	-0.573093	-0.313084	-1.073224
C	0.302583	-0.863663	-0.158512
C	1.116209	1.181992	-1.866933
C	-0.177177	0.711470	-1.929040
C	4.174121	0.537534	0.113643
C	3.873891	2.203104	-1.736470
C	3.693097	-0.517825	0.993854
C	-4.607308	-2.341112	-1.055185
C	-3.017862	1.929370	1.065735
C	-5.738207	-2.745869	-0.146067
C	-1.585910	2.309613	1.339893
H	0.004992	-1.670207	0.497705
H	1.415850	1.972497	-2.540543
H	-0.878205	1.124179	-2.641939
H	4.916299	2.459595	-1.576606
H	3.278771	3.106726	-1.592904
H	3.756325	1.902198	-2.778977
H	-3.730516	-2.970607	-0.887861
H	-4.885404	-2.441256	-2.103823
H	-3.468879	1.437766	1.928871
H	-3.619516	2.804578	0.825715
H	-6.630810	-2.144872	-0.322503
H	-5.993881	-3.788589	-0.340263
H	-5.458164	-2.659324	0.903984
H	-1.131073	2.811080	0.485222
H	-0.978897	1.442060	1.601804
H	-1.559066	2.999724	2.184359

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.719924
S2	P3	1.920912
P3	O4	1.631174
P3	O7	1.585611
P3	O6	1.585350
O4	C12	1.369881
O5	C18	1.348757
O5	C10	1.351124
O6	C19	1.448537
O7	C20	1.444506
O8	C18	1.201232
C9	C10	1.392597
C9	C11	1.448878
C9	C14	1.399913
C10	C13	1.385499
C11	C17	1.488543
C11	C16	1.351857
C12	C15	1.392437
C12	C13	1.380813
C13	H23	1.081524
C14	C15	1.377714
C14	H24	1.080941
C15	H25	1.081663
C16	C18	1.456001
C17	H27	1.091472
C17	H28	1.091415
C17	H26	1.085338
C19	H30	1.089499
C19	H29	1.092257
C19	C21	1.506405
C20	C22	1.506730
C20	H31	1.090915
C20	H32	1.088846
C21	H34	1.091030
C21	H35	1.090193
C21	H33	1.090444
C22	H38	1.090915
C22	H37	1.090738
C22	H36	1.090325

Solvation input


CPCM Dielectric	-0.02975760Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25279794	Eh
Nuclear Repulsion	2330.88271475	Eh
Electronic Energy	-4450.13551270	Eh
One Electron Energy	-7549.10352410	Eh
Two Electron Energy	3098.96801140	Eh
Potential Energy	-4232.52684776	Eh
Kinetic Energy	2113.27404981	Eh
Virial Ratio	2.00282914
Dispersion correction	-0.019507800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.06307	27.19514	-1.86793
y	5.73773	-3.71761	2.02012
z	-6.14522	3.49201	-2.65321
μ [Debye]			9.71537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25279794	Eh
Final Single Point Energy	-2119.27230574
CPCM Dielectric	-0.0297576	Eh
Nuclear Repulsion	2330.88271475	Eh
Dispersion correction	-0.019507800	Eh

Report data

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