Coumaphos_CONF125_water

Title:	Coumaphos_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385517
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_CONF125_water
Cl	5.942681	0.117660	-0.948955
S	-4.559930	-0.230151	1.631704
P	-2.934955	-0.228248	0.620309
O	-1.688589	0.263322	1.536458
O	2.614992	-1.349450	0.495705
O	-2.387989	-1.614699	0.068659
O	-2.870570	0.677845	-0.688429
O	4.569441	-2.242812	0.077325
C	2.139415	0.953045	0.061287
C	1.749237	-0.306196	0.509409
C	3.492120	1.137612	-0.422762
C	-0.429478	0.477178	1.015120
C	0.474092	-0.565429	0.985526
C	1.191481	1.981827	0.111663
C	-0.083798	1.753183	0.580938
C	4.309993	0.060535	-0.410594
C	3.902695	2.484883	-0.901971
C	3.887691	-1.249990	0.056434
C	-3.267606	-2.652032	-0.421676
C	-3.502570	1.976711	-0.762683
C	-3.937149	-2.288505	-1.723248
C	-4.790898	1.888881	-1.539381
H	0.209590	-1.553831	1.337340
H	1.454086	2.975948	-0.221277
H	-0.803976	2.559167	0.624884
H	3.797102	3.218190	-0.101250
H	3.257437	2.807861	-1.720022
H	4.929629	2.512182	-1.251224
H	-4.003412	-2.885945	0.349669
H	-2.622599	-3.519353	-0.545357
H	-2.782781	2.624808	-1.260285
H	-3.673359	2.377649	0.237922
H	-4.489020	-3.157596	-2.082188
H	-4.652296	-1.473179	-1.610294
H	-3.210239	-2.015630	-2.487726
H	-5.218502	2.887092	-1.636454
H	-5.520649	1.258404	-1.032193
H	-4.625124	1.497495	-2.543050

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	1.720106
S2	P3	1.914019
P3	O7	1.593093
P3	O4	1.623083
P3	O6	1.589256
O4	C12	1.379452
O5	C10	1.355765
O5	C18	1.350042
O6	C19	1.445757
O7	C20	1.446372
O8	C18	1.204539
C9	C14	1.399825
C9	C11	1.448509
C9	C10	1.392386
C10	C13	1.385599
C11	C17	1.487734
C11	C16	1.352464
C12	C13	1.379980
C12	C15	1.391473
C13	H23	1.081976
C14	H24	1.080781
C14	C15	1.377982
C15	H25	1.081757
C16	C18	1.453936
C17	H28	1.085042
C17	H27	1.090816
C17	H26	1.090891
C19	H30	1.087923
C19	H29	1.091375
C19	C21	1.508154
C20	H32	1.091389
C20	H31	1.088914
C20	C22	1.506905
C21	H35	1.089626
C21	H34	1.090390
C21	H33	1.090284
C22	H37	1.089623
C22	H38	1.089961
C22	H36	1.090272

Solvation input


CPCM Dielectric	-0.03947828Eh
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	-2119.24451340	Eh
Nuclear Repulsion	2312.22454740	Eh
Electronic Energy	-4431.46906080	Eh
One Electron Energy	-7511.50654729	Eh
Two Electron Energy	3080.03748648	Eh
Potential Energy	-4232.49247572	Eh
Kinetic Energy	2113.24796231	Eh
Virial Ratio	2.00283760
Dispersion correction	-0.019223381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.82900	30.33396	-1.49504
y	9.49347	-6.40991	3.08356
z	-12.85497	11.06874	-1.78624
μ [Debye]			9.82269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2445134	Eh
Final Single Point Energy	-2119.26373678
CPCM Dielectric	-0.03947828	Eh
Nuclear Repulsion	2312.2245474	Eh
Dispersion correction	-0.019223381	Eh

Report data

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