Coumaphos_CONF43_octanol

Title:	Coumaphos_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385554
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_CONF43_octanol
Cl	5.994569	0.929137	-0.684214
S	-3.481583	1.193669	1.428194
P	-2.962997	-0.252881	0.277318
O	-1.631334	-1.075505	0.711181
O	2.572764	-0.849390	-1.335882
O	-3.976052	-1.461900	0.117695
O	-2.596079	0.108996	-1.223360
O	4.491790	-0.900630	-2.385275
C	2.213425	0.487028	0.612096
C	1.761184	-0.418151	-0.345291
C	3.578971	0.964136	0.533686
C	-0.378379	-0.522047	0.674026
C	0.471683	-0.922443	-0.337314
C	1.316813	0.872176	1.615234
C	0.032191	0.374869	1.656774
C	4.346090	0.487269	-0.471935
C	4.059076	1.933954	1.556137
C	3.856795	-0.456964	-1.466636
C	-4.806633	-1.943912	1.196783
C	-3.209558	1.203903	-1.935262
C	-6.231131	-1.489905	1.007757
C	-4.636367	0.909438	-2.324594
H	0.150646	-1.625707	-1.095252
H	1.630042	1.569039	2.380105
H	-0.644790	0.667682	2.447116
H	3.454092	2.841984	1.531504
H	5.096525	2.218685	1.411376
H	3.962907	1.508922	2.556481
H	-4.414977	-1.612742	2.160539
H	-4.728908	-3.030225	1.164331
H	-2.584417	1.343973	-2.815544
H	-3.143537	2.109057	-1.328485
H	-6.320639	-0.406461	1.088372
H	-6.626304	-1.803968	0.041093
H	-6.854470	-1.935932	1.783975
H	-5.008320	1.727341	-2.943336
H	-5.293054	0.832513	-1.456638
H	-4.713637	-0.010818	-2.903954

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	1.719823
S2	P3	1.919884
P3	O7	1.586700
P3	O6	1.585398
P3	O4	1.624276
O4	C12	1.370253
O5	C10	1.351259
O5	C18	1.349011
O6	C19	1.444518
O7	C20	1.442908
O8	C18	1.201647
C9	C10	1.393004
C9	C11	1.448619
C9	C14	1.399478
C10	C13	1.384625
C11	C16	1.351720
C11	C17	1.488776
C12	C13	1.380482
C12	C15	1.392415
C13	H23	1.082643
C14	H24	1.081091
C14	C15	1.378149
C15	H25	1.081057
C16	C18	1.456165
C17	H28	1.091141
C17	H27	1.085508
C17	H26	1.091389
C19	H30	1.089573
C19	H29	1.091739
C19	C21	1.507000
C20	H32	1.091715
C20	C22	1.508003
C20	H31	1.088723
C21	H33	1.090120
C21	H34	1.090521
C21	H35	1.090874
C22	H36	1.090943
C22	H38	1.090183
C22	H37	1.091102

Solvation input


CPCM Dielectric	-0.02873376Eh
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	-2119.25409275	Eh
Nuclear Repulsion	2294.35431253	Eh
Electronic Energy	-4413.60840528	Eh
One Electron Energy	-7476.15198995	Eh
Two Electron Energy	3062.54358467	Eh
Potential Energy	-4232.53682062	Eh
Kinetic Energy	2113.28272786	Eh
Virial Ratio	2.00282563
Dispersion correction	-0.018358135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.52804	36.30331	-2.22473
y	2.34255	-1.47929	0.86326
z	4.62388	-2.90074	1.72314
μ [Debye]			7.48165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25409275	Eh
Final Single Point Energy	-2119.27245089
CPCM Dielectric	-0.02873376	Eh
Nuclear Repulsion	2294.35431253	Eh
Dispersion correction	-0.018358135	Eh

Report data

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