Coumaphos_CONF1_water

Title:	Coumaphos_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385526
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_CONF1_water
Cl	6.155471	0.251380	0.391148
S	-3.095707	0.584351	1.799773
P	-3.120224	0.062466	-0.043946
O	-1.738894	-0.548400	-0.644804
O	2.781107	-1.618290	-0.274799
O	-4.121487	-1.095258	-0.465600
O	-3.407844	1.188604	-1.127457
O	4.857494	-2.303169	-0.151304
C	2.173610	0.675714	0.016757
C	1.831442	-0.651988	-0.227561
C	3.564270	1.015654	0.227345
C	-0.472977	-0.099144	-0.400314
C	0.523417	-1.057433	-0.426533
C	1.136357	1.614126	0.037943
C	-0.174072	1.243834	-0.172662
C	4.466657	0.009875	0.166669
C	3.922889	2.433773	0.501247
C	4.096510	-1.371541	-0.090794
C	-4.457964	-2.189837	0.416146
C	-4.404762	2.213608	-0.923085
C	-3.294440	-3.112653	0.683787
C	-5.813408	1.672892	-0.926679
H	0.290079	-2.099176	-0.605968
H	1.355678	2.657493	0.215239
H	-0.943910	2.002241	-0.171248
H	3.591670	3.074198	-0.317457
H	4.989898	2.579606	0.633391
H	3.418112	2.779708	1.404558
H	-5.260066	-2.714977	-0.098199
H	-4.861299	-1.785173	1.346014
H	-4.253283	2.907527	-1.747143
H	-4.186749	2.741962	0.006920
H	-2.857428	-3.491187	-0.239895
H	-2.512275	-2.633289	1.273012
H	-3.655419	-3.966723	1.257268
H	-6.507663	2.512715	-0.900114
H	-6.022551	1.050824	-0.056158
H	-6.020786	1.096980	-1.828245

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	1.720700
S2	P3	1.916315
P3	O7	1.588996
P3	O6	1.587654
P3	O4	1.625503
O4	C12	1.365340
O5	C10	1.355668
O5	C18	1.350936
O6	C19	1.445267
O7	C20	1.444385
O8	C18	1.204445
C9	C11	1.447011
C9	C14	1.398914
C9	C10	1.392682
C10	C13	1.383801
C11	C17	1.488184
C11	C16	1.352618
C12	C13	1.382681
C12	C15	1.394546
C13	H23	1.082530
C14	H24	1.080810
C14	C15	1.377931
C15	H25	1.080664
C16	C18	1.453137
C17	H27	1.085006
C17	H28	1.091074
C17	H26	1.090929
C19	C21	1.508976
C19	H30	1.091369
C19	H29	1.087975
C20	H32	1.091603
C20	H31	1.087907
C20	C22	1.508864
C21	H34	1.090302
C21	H35	1.090239
C21	H33	1.089705
C22	H38	1.089725
C22	H36	1.089953
C22	H37	1.090191

Solvation input


CPCM Dielectric	-0.03605049Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24470965	Eh
Nuclear Repulsion	2296.18398860	Eh
Electronic Energy	-4415.42869825	Eh
One Electron Energy	-7479.74760509	Eh
Two Electron Energy	3064.31890684	Eh
Potential Energy	-4232.50484765	Eh
Kinetic Energy	2113.26013800	Eh
Virial Ratio	2.00283191
Dispersion correction	-0.018784536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.76903	33.71279	-3.05624
y	5.99544	-3.50500	2.49043
z	-0.92247	0.60449	-0.31799
μ [Debye]			10.05345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24470965	Eh
Final Single Point Energy	-2119.26349419
CPCM Dielectric	-0.03605049	Eh
Nuclear Repulsion	2296.1839886	Eh
Dispersion correction	-0.018784536	Eh

Report data

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