Coumaphos_CONF57_octanol

Title:	Coumaphos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385546
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_CONF57_octanol
Cl	6.275762	0.171459	0.324304
S	-3.040383	1.968108	0.470423
P	-3.020337	0.147268	-0.127498
O	-1.628469	-0.370476	-0.782501
O	2.936618	-0.242544	-1.676716
O	-3.236749	-0.996322	0.955018
O	-4.031383	-0.264958	-1.275654
O	5.039046	-0.222265	-2.286913
C	2.266644	0.028964	0.599422
C	1.959603	-0.162341	-0.745947
C	3.654468	0.141809	0.994456
C	-0.372552	-0.212380	-0.278139
C	0.657177	-0.275586	-1.199967
C	1.198767	0.093290	1.499188
C	-0.108012	-0.029329	1.079255
C	4.586705	0.054587	0.019334
C	3.974511	0.349052	2.433579
C	4.251008	-0.142371	-1.383648
C	-4.359931	-0.969294	1.859751
C	-4.632966	0.667941	-2.199506
C	-4.175865	-2.079271	2.860710
C	-6.062344	0.937099	-1.807240
H	0.452596	-0.418273	-2.253540
H	1.388775	0.234838	2.553879
H	-0.898489	0.005988	1.814926
H	3.530174	1.280617	2.788584
H	5.042008	0.391678	2.625659
H	3.555568	-0.458356	3.036087
H	-5.282053	-1.102397	1.288508
H	-4.403624	0.003167	2.356418
H	-4.571050	0.195021	-3.179036
H	-4.053930	1.592304	-2.237660
H	-3.269790	-1.937297	3.451089
H	-5.024752	-2.086394	3.544956
H	-4.129212	-3.055095	2.375563
H	-6.124140	1.439491	-0.841511
H	-6.644130	0.015960	-1.760663
H	-6.523829	1.585850	-2.552975

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	1.720343
S2	P3	1.916604
P3	O6	1.589488
P3	O4	1.623079
P3	O7	1.584426
O4	C12	1.362609
O5	C18	1.350387
O5	C10	1.351785
O6	C19	1.442501
O7	C20	1.444197
O8	C18	1.201364
C9	C11	1.447357
C9	C14	1.397883
C9	C10	1.393158
C10	C13	1.383934
C11	C17	1.488775
C11	C16	1.351864
C12	C13	1.383511
C12	C15	1.394994
C13	H23	1.082695
C14	H24	1.080977
C14	C15	1.378060
C15	H25	1.080423
C16	C18	1.455968
C17	H26	1.091456
C17	H27	1.085478
C17	H28	1.091071
C19	H30	1.092826
C19	C21	1.505938
C19	H29	1.092860
C20	C22	1.506466
C20	H31	1.089480
C20	H32	1.091414
C21	H35	1.090769
C21	H34	1.090345
C21	H33	1.090723
C22	H36	1.090344
C22	H37	1.090478
C22	H38	1.090856

Solvation input


CPCM Dielectric	-0.02995112Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25549283	Eh
Nuclear Repulsion	2269.00424348	Eh
Electronic Energy	-4388.25973631	Eh
One Electron Energy	-7425.29538787	Eh
Two Electron Energy	3037.03565155	Eh
Potential Energy	-4232.52134045	Eh
Kinetic Energy	2113.26584762	Eh
Virial Ratio	2.00283431
Dispersion correction	-0.017681523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.80068	37.52362	-3.27705
y	-3.27947	2.86038	-0.41909
z	11.81379	-9.46442	2.34937
μ [Debye]			10.30424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25549283	Eh
Final Single Point Energy	-2119.27317435
CPCM Dielectric	-0.02995112	Eh
Nuclear Repulsion	2269.00424348	Eh
Dispersion correction	-0.017681523	Eh

Report data

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