Coumaphos_CONF140_water

Title:	Coumaphos_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385511
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_CONF140_water
Cl	6.018714	0.676138	-0.374480
S	-2.925419	1.702408	1.298410
P	-2.962736	0.155264	0.170281
O	-1.787672	-0.939971	0.465400
O	2.427747	-0.361960	-1.529303
O	-4.224006	-0.803820	0.225442
O	-2.839655	0.519191	-1.364270
O	4.339459	-0.206851	-2.585551
C	2.221624	0.085203	0.811739
C	1.668206	-0.292226	-0.409195
C	3.629191	0.420041	0.869309
C	-0.470025	-0.572805	0.574743
C	0.328376	-0.613455	-0.550196
C	1.375551	0.113651	1.927039
C	0.040571	-0.209482	1.817968
C	4.338109	0.322268	-0.277936
C	4.213433	0.852662	2.168141
C	3.750519	-0.092353	-1.541305
C	-4.818755	-1.249010	1.465606
C	-2.981762	-0.430298	-2.450668
C	-6.315101	-1.115338	1.362022
C	-4.357402	-0.338114	-3.062561
H	-0.069363	-0.906490	-1.513584
H	1.768744	0.393255	2.894304
H	-0.602471	-0.192228	2.686673
H	4.101900	0.066636	2.916267
H	3.686797	1.731380	2.542967
H	5.267886	1.098088	2.091921
H	-4.435014	-0.658107	2.299636
H	-4.518787	-2.285504	1.618510
H	-2.763283	-1.443826	-2.110677
H	-2.215722	-0.152684	-3.172807
H	-6.613007	-0.074004	1.240130
H	-6.713311	-1.694386	0.528683
H	-6.771488	-1.491255	2.277583
H	-4.587623	0.682641	-3.368101
H	-5.134327	-0.682219	-2.381101
H	-4.391590	-0.966457	-3.952665

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	1.720168
S2	P3	1.915130
P3	O7	1.581910
P3	O6	1.585461
P3	O4	1.633221
O4	C12	1.372210
O5	C18	1.350021
O5	C10	1.355141
O6	C19	1.445658
O7	C20	1.449822
O8	C18	1.204330
C9	C11	1.447990
C9	C14	1.400194
C9	C10	1.392625
C10	C13	1.384996
C11	C16	1.352145
C11	C17	1.488444
C12	C13	1.380067
C12	C15	1.392236
C13	H23	1.082674
C14	H24	1.080917
C14	C15	1.377854
C15	H25	1.080948
C16	C18	1.453710
C17	H28	1.085318
C17	H27	1.090864
C17	H26	1.090857
C19	H30	1.089807
C19	C21	1.505872
C19	H29	1.091801
C20	H32	1.088748
C20	C22	1.508409
C20	H31	1.091131
C21	H34	1.090102
C21	H35	1.089887
C21	H33	1.089946
C22	H37	1.089224
C22	H36	1.090090
C22	H38	1.090077

Solvation input


CPCM Dielectric	-0.03949428Eh
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	-2119.24521665	Eh
Nuclear Repulsion	2293.81090277	Eh
Electronic Energy	-4413.05611941	Eh
One Electron Energy	-7474.85907072	Eh
Two Electron Energy	3061.80295131	Eh
Potential Energy	-4232.49883825	Eh
Kinetic Energy	2113.25362160	Eh
Virial Ratio	2.00283525
Dispersion correction	-0.018581820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.97384	34.90138	-2.07246
y	-7.66439	6.06835	-1.59603
z	4.76274	-2.58646	2.17628
μ [Debye]			8.64907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24521665	Eh
Final Single Point Energy	-2119.26379847
CPCM Dielectric	-0.03949428	Eh
Nuclear Repulsion	2293.81090277	Eh
Dispersion correction	-0.018581820	Eh

Report data

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