Pyraclofos_CONF455_octanol

Title:	Pyraclofos_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393622
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_CONF455_octanol
Cl	-6.616307	-1.607730	1.092332
S	3.522832	-0.521656	-1.175312
P	2.923671	0.846976	0.250923
O	1.833234	1.827157	-0.460973
O	4.173499	1.818449	0.272770
O	2.434482	0.267838	1.522317
N	-1.419752	0.551620	-0.670796
N	-1.174218	0.729708	-1.968461
C	2.874051	-2.088099	-0.476963
C	1.399088	-2.320281	-0.740611
C	0.593518	1.342100	-0.753321
C	-2.657714	0.032099	-0.249170
C	-0.378250	0.912357	0.113305
C	0.051836	1.201021	-2.039878
C	0.946884	-3.664966	-0.190211
C	4.214127	3.016971	1.088004
C	-3.808520	0.329847	-0.967660
C	-2.724844	-0.776191	0.877742
C	-5.028125	-0.180274	-0.557632
C	-3.946396	-1.275981	1.298027
C	4.751489	2.726613	2.465795
C	-5.089915	-0.976694	0.575447
H	3.112445	-2.122543	0.585320
H	3.480711	-2.852531	-0.966621
H	0.811399	-1.524998	-0.279265
H	1.207483	-2.270209	-1.814724
H	-0.411478	0.867343	1.189199
H	-0.111132	-3.829381	-0.396361
H	1.083074	-3.719504	0.891302
H	1.501565	-4.492231	-0.636705
H	0.509122	1.429025	-2.990938
H	3.225854	3.477767	1.137036
H	4.868480	3.699791	0.548417
H	-3.760185	0.962681	-1.843123
H	-1.830706	-1.036746	1.428917
H	-5.922994	0.055006	-1.117593
H	-3.994189	-1.906223	2.175573
H	5.743375	2.276370	2.421446
H	4.835260	3.664192	3.016852
H	4.092325	2.066818	3.029642

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	1.730679
S2	P3	2.065501
S2	C9	1.833672
P3	O4	1.629909
P3	O5	1.583132
P3	O6	1.480253
O4	C11	1.362954
O5	C16	1.450073
N7	C13	1.352654
N7	N8	1.332643
N7	C12	1.407203
N8	C14	1.315464
C9	H23	1.089249
C9	H24	1.091860
C9	C10	1.516224
C10	C15	1.521712
C10	H26	1.092217
C10	H25	1.091189
C11	C13	1.371150
C11	C14	1.403051
C12	C18	1.388442
C12	C17	1.388969
C13	H27	1.077348
C14	H31	1.079635
C15	H30	1.091511
C15	H29	1.091418
C15	H28	1.090380
C16	H32	1.091522
C16	H33	1.088841
C16	C21	1.507108
C17	H34	1.081319
C17	C19	1.384118
C18	C20	1.385142
C18	H35	1.082204
C19	H36	1.081528
C19	C22	1.386352
C20	H37	1.081469
C20	C22	1.385399
C21	H39	1.090750
C21	H40	1.089839
C21	H38	1.090194

Solvation input


CPCM Dielectric	-0.02659826Eh
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	-2079.47592216	Eh
Nuclear Repulsion	2276.22807966	Eh
Electronic Energy	-4355.70400182	Eh
One Electron Energy	-7383.72383834	Eh
Two Electron Energy	3028.01983651	Eh
Potential Energy	-4153.01106832	Eh
Kinetic Energy	2073.53514616	Eh
Virial Ratio	2.00286505
Dispersion correction	-0.019881065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.37012	-23.79042	0.57970
y	-3.73796	4.03865	0.30068
z	4.13183	-3.74544	0.38639
μ [Debye]			1.92868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47592216	Eh
Final Single Point Energy	-2079.49580323
CPCM Dielectric	-0.02659826	Eh
Nuclear Repulsion	2276.22807966	Eh
Dispersion correction	-0.019881065	Eh

Report data

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