Pyraclofos_CONF210_octanol

Title:	Pyraclofos_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393669
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF210_octanol
Cl	-7.359682	0.065098	-0.767641
S	2.343239	0.089893	-1.335472
P	2.853337	-0.016674	0.670718
O	1.624541	0.784552	1.369404
O	4.056490	0.963416	0.985760
O	3.103137	-1.382458	1.172517
N	-1.727169	-0.134478	1.009682
N	-1.347232	-1.087373	1.862204
C	3.342587	-1.300803	-1.992399
C	4.837266	-1.039070	-2.030591
C	0.376320	0.232230	1.372434
C	-3.064547	-0.080957	0.571400
C	-0.707771	0.693325	0.678333
C	-0.071062	-0.884817	2.095517
C	5.579132	-2.207711	-2.663162
C	4.103295	2.351999	0.582909
C	-3.952312	-1.078851	0.959085
C	-3.507870	0.958652	-0.238175
C	-5.272314	-1.033579	0.547003
C	-4.828530	1.002436	-0.653342
C	5.124691	2.558010	-0.506836
C	-5.706730	0.007826	-0.256617
H	2.949214	-1.443628	-3.001027
H	3.097894	-2.196083	-1.420842
H	5.032968	-0.124221	-2.594154
H	5.218012	-0.873154	-1.020225
H	-0.800754	1.524530	-0.000209
H	5.414080	-3.133147	-2.108353
H	6.653468	-2.020799	-2.677761
H	5.259367	-2.374896	-3.693280
H	0.482095	-1.524217	2.766245
H	4.368790	2.910779	1.481134
H	3.119037	2.702710	0.262397
H	-3.620260	-1.895079	1.583638
H	-2.846350	1.752074	-0.557396
H	-5.952742	-1.814926	0.857088
H	-5.161817	1.817970	-1.280757
H	5.203221	3.625487	-0.718190
H	6.111985	2.202896	-0.207772
H	4.836312	2.056257	-1.431372

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	C22	1.731091
S2	P3	2.072765
S2	C9	1.834199
P3	O5	1.583479
P3	O6	1.476336
P3	O4	1.624828
O4	C11	1.364963
O5	C16	1.446597
N7	N8	1.333850
N7	C12	1.408380
N7	C13	1.354335
N8	C14	1.313040
C9	C10	1.517903
C9	H24	1.089990
C9	H23	1.092004
C10	H26	1.092399
C10	C15	1.521918
C10	H25	1.092177
C11	C13	1.367347
C11	C14	1.403850
C12	C17	1.390762
C12	C18	1.390228
C13	H27	1.077018
C14	H31	1.079209
C15	H28	1.091553
C15	H29	1.090572
C15	H30	1.091487
C16	H32	1.090656
C16	H33	1.092927
C16	C21	1.507725
C17	C19	1.383570
C17	H34	1.080071
C18	H35	1.081217
C18	C20	1.385072
C19	C22	1.385297
C19	H36	1.081498
C20	H37	1.081585
C20	C22	1.384874
C21	H39	1.091006
C21	H38	1.091029
C21	H40	1.090727

Solvation input


CPCM Dielectric	-0.03112043Eh
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
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.47543069	Eh
Nuclear Repulsion	2223.04836655	Eh
Electronic Energy	-4302.52379724	Eh
One Electron Energy	-7277.17001694	Eh
Two Electron Energy	2974.64621970	Eh
Potential Energy	-4152.98875694	Eh
Kinetic Energy	2073.51332625	Eh
Virial Ratio	2.00287536
Dispersion correction	-0.018460712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.51961	-43.67044	0.84917
y	1.17443	0.91664	2.09107
z	-12.98706	11.10279	-1.88427
μ [Debye]			7.47313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47543069	Eh
Final Single Point Energy	-2079.4938914
CPCM Dielectric	-0.03112043	Eh
Nuclear Repulsion	2223.04836655	Eh
Dispersion correction	-0.018460712	Eh

Report data

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