Pyraclofos_CONF525_octanol

Title:	Pyraclofos_CONF525_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393610
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_CONF525_octanol
Cl	-6.835409	-0.908049	-1.111624
S	2.934716	0.552338	-1.372492
P	3.254446	0.816179	0.660330
O	1.811602	1.239690	1.269125
O	3.905076	2.254075	0.825807
O	3.928536	-0.318360	1.329758
N	-1.253410	-0.326704	0.709497
N	-0.659190	-1.313197	1.380047
C	3.407407	-1.201134	-1.624422
C	2.390021	-2.220659	-1.149887
C	0.730216	0.418009	1.158133
C	-2.584617	-0.465009	0.273781
C	-0.446540	0.745285	0.539979
C	0.549808	-0.879060	1.667259
C	1.021994	-2.094016	-1.796320
C	5.329924	2.443130	0.958755
C	-3.086070	-1.725638	-0.026219
C	-3.395700	0.656067	0.152550
C	-4.398009	-1.863718	-0.447073
C	-4.703457	0.521149	-0.282561
C	6.078190	2.225737	-0.332848
C	-5.197396	-0.738789	-0.578193
H	4.384247	-1.363607	-1.171999
H	3.541186	-1.264105	-2.706399
H	2.812568	-3.204039	-1.377586
H	2.301796	-2.177074	-0.063411
H	-0.740105	1.630040	-0.000626
H	1.086981	-2.184055	-2.882556
H	0.555534	-1.133793	-1.572364
H	0.351111	-2.876673	-1.440638
H	1.239326	-1.488432	2.231208
H	5.711408	1.794930	1.749427
H	5.435876	3.473133	1.295149
H	-2.458719	-2.601596	0.063291
H	-3.029347	1.640734	0.411266
H	-4.784597	-2.846666	-0.679683
H	-5.330584	1.397577	-0.372370
H	7.118787	2.517200	-0.184345
H	6.072663	1.181477	-0.646304
H	5.673671	2.835469	-1.140680

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	1.730978
S2	P3	2.074658
S2	C9	1.833458
P3	O5	1.586899
P3	O4	1.622280
P3	O6	1.479767
O4	C11	1.362672
O5	C16	1.443471
N7	C12	1.407512
N7	C13	1.352382
N7	N8	1.332630
N8	C14	1.316299
C9	H23	1.088715
C9	H24	1.092033
C9	C10	1.516473
C10	H26	1.090923
C10	H25	1.094271
C10	C15	1.518358
C11	C13	1.368933
C11	C14	1.405042
C12	C18	1.389015
C12	C17	1.389475
C13	H27	1.077602
C14	H31	1.079263
C15	H28	1.091897
C15	H30	1.090480
C15	H29	1.090766
C16	H33	1.088712
C16	H32	1.091263
C16	C21	1.508443
C17	C19	1.384691
C17	H34	1.081149
C18	C20	1.384830
C18	H35	1.081997
C19	C22	1.386246
C19	H36	1.081547
C20	C22	1.385214
C20	H37	1.081425
C21	H38	1.090801
C21	H40	1.089955
C21	H39	1.090305

Solvation input


CPCM Dielectric	-0.02816730Eh
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	-2079.47468155	Eh
Nuclear Repulsion	2281.44638170	Eh
Electronic Energy	-4360.92106324	Eh
One Electron Energy	-7394.23693852	Eh
Two Electron Energy	3033.31587528	Eh
Potential Energy	-4153.00218487	Eh
Kinetic Energy	2073.52750332	Eh
Virial Ratio	2.00286815
Dispersion correction	-0.021141064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.02215	-31.28683	0.73532
y	-3.20750	4.04618	0.83868
z	-6.74359	5.39858	-1.34501
μ [Debye]			4.44134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47468155	Eh
Final Single Point Energy	-2079.49582261
CPCM Dielectric	-0.0281673	Eh
Nuclear Repulsion	2281.4463817	Eh
Dispersion correction	-0.021141064	Eh

Report data

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