Pyraclofos_CONF72_octanol

Title:	Pyraclofos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393593
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_CONF72_octanol
Cl	-7.138204	-1.315698	-0.045430
S	3.149471	0.164085	-1.534338
P	3.314632	0.442798	0.508264
O	1.905275	0.056088	1.194569
O	3.285331	2.026172	0.643296
O	4.408004	-0.295242	1.172644
N	-1.453960	0.254083	0.295900
N	-1.077212	1.448548	-0.154595
C	3.675481	-1.587600	-1.677283
C	2.663192	-2.596887	-1.168365
C	0.670281	0.376586	0.721607
C	-2.804336	-0.134196	0.208426
C	-0.421302	-0.441638	0.830651
C	0.209689	1.548760	0.094840
C	1.330803	-2.557599	-1.895889
C	4.453099	2.830078	0.347840
C	-3.672977	0.576796	-0.612706
C	-3.278108	-1.211682	0.947287
C	-5.006758	0.214462	-0.689306
C	-4.610182	-1.581247	0.862670
C	5.285326	3.058399	1.583237
C	-5.469671	-0.863826	0.047798
H	4.639817	-1.695403	-1.183039
H	3.845457	-1.716360	-2.747941
H	3.119226	-3.583213	-1.294072
H	2.516105	-2.472728	-0.092921
H	-0.510274	-1.437144	1.232211
H	0.666504	-3.341187	-1.530290
H	1.462318	-2.711484	-2.968877
H	0.818181	-1.604353	-1.759277
H	0.748981	2.443318	-0.174318
H	4.061410	3.768022	-0.042248
H	5.042377	2.364350	-0.446090
H	-3.317469	1.416413	-1.192547
H	-2.631165	-1.770661	1.609139
H	-5.675287	0.775860	-1.327875
H	-4.968031	-2.420097	1.443873
H	5.719699	2.132139	1.958420
H	6.104557	3.735533	1.338400
H	4.699733	3.518483	2.379578

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	1.731151
S2	P3	2.068135
S2	C9	1.834535
P3	O5	1.589392
P3	O6	1.477013
P3	O4	1.614573
O4	C11	1.360743
O5	C16	1.448185
N7	C12	1.407810
N7	N8	1.331026
N7	C13	1.355127
N8	C14	1.314677
C9	H23	1.088964
C9	H24	1.091687
C9	C10	1.517362
C10	C15	1.518583
C10	H26	1.092534
C10	H25	1.093896
C11	C14	1.406760
C11	C13	1.368552
C12	C17	1.390793
C12	C18	1.389731
C13	H27	1.077125
C14	H31	1.078664
C15	H29	1.091916
C15	H30	1.090927
C15	H28	1.090397
C16	H33	1.092921
C16	H32	1.088728
C16	C21	1.506963
C17	H34	1.080536
C17	C19	1.384242
C18	C20	1.384976
C18	H35	1.081222
C19	H36	1.081605
C19	C22	1.385755
C20	H37	1.081444
C20	C22	1.384713
C21	H38	1.089679
C21	H40	1.090301
C21	H39	1.090686

Solvation input


CPCM Dielectric	-0.02951325Eh
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	-2079.47561694	Eh
Nuclear Repulsion	2257.78076946	Eh
Electronic Energy	-4337.25638640	Eh
One Electron Energy	-7346.58023805	Eh
Two Electron Energy	3009.32385165	Eh
Potential Energy	-4152.99292366	Eh
Kinetic Energy	2073.51730672	Eh
Virial Ratio	2.00287353
Dispersion correction	-0.019487911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.90382	-30.52653	0.37729
y	-0.77977	0.56655	-0.21322
z	-5.02660	4.10272	-0.92388
μ [Debye]			2.59384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47561694	Eh
Final Single Point Energy	-2079.49510485
CPCM Dielectric	-0.02951325	Eh
Nuclear Repulsion	2257.78076946	Eh
Dispersion correction	-0.019487911	Eh

Report data

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