Coumaphos_CONF28_water

Title:	Coumaphos_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385493
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_CONF28_water
Cl	6.158319	0.394310	-0.265132
S	-3.350758	1.030878	2.047788
P	-3.150541	0.041025	0.422780
O	-1.745396	-0.738148	0.191934
O	2.803157	-1.620730	-0.189339
O	-4.163744	-1.169773	0.332954
O	-3.223016	0.852332	-0.946946
O	4.895569	-2.232546	-0.393257
C	2.157749	0.671289	0.027453
C	1.835243	-0.681754	-0.049768
C	3.547446	1.067935	-0.034435
C	-0.488139	-0.212692	0.141606
C	0.531621	-1.138719	0.008145
C	1.100078	1.575424	0.160840
C	-0.210966	1.152826	0.216562
C	4.468081	0.086337	-0.172273
C	3.884224	2.514651	0.055310
C	4.118655	-1.321547	-0.259435
C	-4.216238	-2.114836	-0.766757
C	-4.097221	1.988164	-1.120799
C	-3.617660	-3.436295	-0.357886
C	-5.553047	1.595838	-1.154541
H	0.315458	-2.197625	-0.052784
H	1.301973	2.635478	0.221687
H	-0.991722	1.891700	0.324563
H	4.951848	2.701487	0.004484
H	3.510615	2.931540	0.991480
H	3.404776	3.064867	-0.755347
H	-3.720498	-1.709664	-1.649937
H	-5.273874	-2.221360	-1.002198
H	-3.789102	2.429198	-2.066480
H	-3.900398	2.713430	-0.329296
H	-4.103687	-3.836264	0.531798
H	-3.762884	-4.153030	-1.166397
H	-2.547569	-3.361503	-0.168247
H	-5.903281	1.225287	-0.190815
H	-5.746253	0.837662	-1.913394
H	-6.147598	2.475653	-1.400989

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	1.720574
S2	P3	1.913256
P3	O7	1.593619
P3	O6	1.581354
P3	O4	1.623217
O4	C12	1.363573
O5	C18	1.350910
O5	C10	1.355734
O6	C19	1.450953
O7	C20	1.443805
O8	C18	1.204750
C9	C14	1.397827
C9	C11	1.446519
C9	C10	1.393090
C10	C13	1.382607
C11	C17	1.488106
C11	C16	1.352813
C12	C13	1.383925
C12	C15	1.395379
C13	H23	1.082460
C14	H24	1.080823
C14	C15	1.378597
C15	H25	1.080361
C16	C18	1.453215
C17	H26	1.085040
C17	H28	1.090767
C17	H27	1.090777
C19	C21	1.507224
C19	H30	1.088749
C19	H29	1.090839
C20	H32	1.091433
C20	C22	1.508140
C20	H31	1.088008
C21	H35	1.089335
C21	H33	1.089833
C21	H34	1.090178
C22	H38	1.090093
C22	H37	1.089962
C22	H36	1.090293

Solvation input


CPCM Dielectric	-0.03898771Eh
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	-2119.24466512	Eh
Nuclear Repulsion	2289.68802847	Eh
Electronic Energy	-4408.93269359	Eh
One Electron Energy	-7466.30981548	Eh
Two Electron Energy	3057.37712189	Eh
Potential Energy	-4232.49941824	Eh
Kinetic Energy	2113.25475312	Eh
Virial Ratio	2.00283445
Dispersion correction	-0.018831918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.74855	33.02023	-2.72832
y	4.55687	-2.28699	2.26988
z	-8.35715	6.52163	-1.83553
μ [Debye]			10.15614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24466512	Eh
Final Single Point Energy	-2119.26349704
CPCM Dielectric	-0.03898771	Eh
Nuclear Repulsion	2289.68802847	Eh
Dispersion correction	-0.018831918	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License