Coumaphos_CONF34_water

Title:	Coumaphos_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385488
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_CONF34_water
Cl	5.961949	-0.447172	-0.550539
S	-4.679619	0.953644	0.951209
P	-3.007752	0.367435	0.228075
O	-1.777575	1.108669	0.981333
O	2.093877	-0.753884	-1.063162
O	-2.677870	-1.187511	0.302269
O	-2.685444	0.714719	-1.287014
O	3.799513	-1.686450	-2.069392
C	2.358403	0.760597	0.763929
C	1.550246	0.053307	-0.119616
C	3.795194	0.634472	0.658667
C	-0.428621	0.930902	0.850564
C	0.165103	0.123450	-0.102259
C	1.717249	1.565339	1.714078
C	0.346282	1.650597	1.762108
C	4.279516	-0.186023	-0.301825
C	4.651640	1.407025	1.598707
C	3.424581	-0.932360	-1.207758
C	-3.132808	-2.033141	1.385366
C	-3.681809	0.649818	-2.332420
C	-4.343592	-2.824848	0.965063
C	-4.073169	-0.763269	-2.685008
H	-0.390175	-0.446844	-0.832906
H	2.299902	2.132940	2.425710
H	-0.137346	2.275658	2.500337
H	4.449511	2.474473	1.500700
H	5.711570	1.246569	1.431495
H	4.424432	1.130497	2.629148
H	-3.343209	-1.433850	2.272503
H	-2.292178	-2.685528	1.615575
H	-3.216945	1.146653	-3.181215
H	-4.550558	1.237708	-2.030825
H	-5.195830	-2.176500	0.763799
H	-4.140240	-3.425962	0.078907
H	-4.621430	-3.503309	1.772095
H	-4.723693	-0.732800	-3.559418
H	-4.627086	-1.254509	-1.884848
H	-3.204469	-1.371173	-2.936525

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	1.720651
S2	P3	1.913558
P3	O6	1.591284
P3	O7	1.587446
P3	O4	1.621777
O4	C12	1.366886
O5	C18	1.350383
O5	C10	1.355497
O6	C19	1.447466
O7	C20	1.445624
O8	C18	1.204840
C9	C14	1.400525
C9	C11	1.446152
C9	C10	1.390694
C10	C13	1.387026
C11	C16	1.352895
C11	C17	1.487956
C12	C15	1.396191
C12	C13	1.382881
C13	H23	1.080469
C14	C15	1.374455
C14	H24	1.080775
C15	H25	1.081471
C16	C18	1.452118
C17	H27	1.084969
C17	H26	1.090828
C17	H28	1.090825
C19	C21	1.506470
C19	H30	1.088698
C19	H29	1.091068
C20	H32	1.091466
C20	H31	1.087840
C20	C22	1.508077
C21	H35	1.090323
C21	H34	1.089937
C21	H33	1.089574
C22	H36	1.090276
C22	H38	1.089701
C22	H37	1.090136

Solvation input


CPCM Dielectric	-0.03626480Eh
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	-2119.24335883	Eh
Nuclear Repulsion	2305.89223586	Eh
Electronic Energy	-4425.13559469	Eh
One Electron Energy	-7498.96938259	Eh
Two Electron Energy	3073.83378790	Eh
Potential Energy	-4232.49429720	Eh
Kinetic Energy	2113.25093837	Eh
Virial Ratio	2.00283564
Dispersion correction	-0.018701204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.44342	26.74707	-0.69635
y	-4.98539	5.72441	0.73902
z	2.65934	-0.92488	1.73447
μ [Debye]			5.10859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24335883	Eh
Final Single Point Energy	-2119.26206004
CPCM Dielectric	-0.0362648	Eh
Nuclear Repulsion	2305.89223586	Eh
Dispersion correction	-0.018701204	Eh

Report data

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