Pyraclofos_CONF434_octanol

Title:	Pyraclofos_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393626
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_CONF434_octanol
Cl	-6.950790	-1.239592	0.945529
S	3.751903	-0.342604	-0.830544
P	2.691559	0.949351	0.392809
O	1.656903	1.766903	-0.551668
O	3.659760	2.181336	0.636308
O	2.073145	0.285473	1.560649
N	-1.553286	0.397016	-0.785493
N	-1.169918	0.244489	-2.053603
C	3.195244	-1.978413	-0.221495
C	1.815625	-2.384149	-0.702448
C	0.461254	1.185203	-0.859571
C	-2.836322	-0.009620	-0.374354
C	-0.596602	0.965804	-0.017797
C	0.056815	0.715662	-2.118231
C	1.466134	-3.788077	-0.231560
C	4.865689	2.042289	1.420354
C	-3.053562	-0.404037	0.939924
C	-3.884843	-0.008667	-1.285368
C	-4.322076	-0.778148	1.350553
C	-5.150416	-0.395939	-0.879905
C	5.327512	3.418795	1.818704
C	-5.363756	-0.771440	0.437194
H	3.271304	-1.992717	0.864978
H	3.954782	-2.662072	-0.606319
H	1.069270	-1.678680	-0.331471
H	1.780375	-2.335750	-1.792899
H	-0.737071	1.200861	1.024061
H	1.474832	-3.856750	0.857742
H	2.170366	-4.527785	-0.616821
H	0.469871	-4.073470	-0.571363
H	0.610841	0.707828	-3.044527
H	5.620649	1.534085	0.817184
H	4.668103	1.430973	2.303600
H	-2.239448	-0.440333	1.651962
H	-3.722812	0.300012	-2.308618
H	-4.483889	-1.083806	2.375268
H	-5.965370	-0.389316	-1.590816
H	5.541990	4.038709	0.947832
H	4.587220	3.926152	2.437674
H	6.245709	3.330321	2.399976

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	1.730967
S2	P3	2.071248
S2	C9	1.832125
P3	O5	1.585715
P3	O4	1.622018
P3	O6	1.478858
O4	C11	1.364828
O5	C16	1.445104
N7	C12	1.407327
N7	C13	1.352080
N7	N8	1.333544
N8	C14	1.315695
C9	H24	1.091960
C9	H23	1.089226
C9	C10	1.516340
C10	C15	1.521477
C10	H26	1.092094
C10	H25	1.091951
C11	C13	1.369591
C11	C14	1.402949
C12	C18	1.389008
C12	C17	1.389275
C13	H27	1.077243
C14	H31	1.079366
C15	H28	1.091499
C15	H29	1.091575
C15	H30	1.090621
C16	C21	1.505567
C16	H33	1.092186
C16	H32	1.091810
C17	C19	1.384812
C17	H34	1.082172
C18	H35	1.081008
C18	C20	1.384216
C19	H36	1.081504
C19	C22	1.385412
C20	H37	1.081475
C20	C22	1.386097
C21	H40	1.090317
C21	H39	1.090214
C21	H38	1.090281

Solvation input


CPCM Dielectric	-0.02686879Eh
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	-2079.47737495	Eh
Nuclear Repulsion	2250.66636075	Eh
Electronic Energy	-4330.14373570	Eh
One Electron Energy	-7332.75770803	Eh
Two Electron Energy	3002.61397232	Eh
Potential Energy	-4153.01666098	Eh
Kinetic Energy	2073.53928602	Eh
Virial Ratio	2.00286375
Dispersion correction	-0.018823062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.12689	-29.64297	1.48392
y	-6.01659	5.74423	-0.27236
z	2.85998	-2.45342	0.40657
μ [Debye]			3.97162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47737495	Eh
Final Single Point Energy	-2079.49619801
CPCM Dielectric	-0.02686879	Eh
Nuclear Repulsion	2250.66636075	Eh
Dispersion correction	-0.018823062	Eh

Report data

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