Pyraclofos_CONF197_octanol

Title:	Pyraclofos_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393672
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_CONF197_octanol
Cl	-7.255965	1.094106	0.363965
S	3.113301	-0.460216	-1.627337
P	2.937115	0.376901	0.258142
O	1.849130	-0.475260	1.101773
O	2.102752	1.698697	-0.015566
O	4.198128	0.446261	1.021766
N	-1.568545	-0.511946	0.351671
N	-1.202319	-1.620091	-0.295446
C	4.561855	-1.550879	-1.366773
C	4.270179	-2.785211	-0.533512
C	0.571665	-0.670990	0.663739
C	-2.921601	-0.121374	0.359402
C	-0.520119	0.104095	0.948430
C	0.094086	-1.734269	-0.120005
C	5.515464	-3.646927	-0.387549
C	2.631773	2.840753	-0.722595
C	-3.822259	-0.743307	-0.499230
C	-3.367412	0.873467	1.221949
C	-5.155577	-0.371537	-0.495494
C	-4.699659	1.251752	1.219885
C	3.461367	3.723736	0.174943
C	-5.589423	0.626333	0.362393
H	5.369532	-0.954745	-0.943348
H	4.862088	-1.829599	-2.378674
H	3.913497	-2.496225	0.457441
H	3.467720	-3.359866	-1.001191
H	-0.603025	1.019386	1.509717
H	5.893285	-3.974629	-1.357555
H	5.302999	-4.539184	0.202159
H	6.316911	-3.102959	0.115375
H	0.641988	-2.561934	-0.543195
H	1.755473	3.371296	-1.091616
H	3.206544	2.508350	-1.590585
H	-3.489872	-1.519246	-1.173581
H	-2.697150	1.364126	1.914041
H	-5.847801	-0.862981	-1.165711
H	-5.033972	2.027334	1.895412
H	4.385713	3.238991	0.487709
H	3.729775	4.628707	-0.371506
H	2.905626	4.024106	1.063460

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	1.730947
S2	P3	2.070468
S2	C9	1.831870
P3	O5	1.586891
P3	O6	1.475834
P3	O4	1.619136
O4	C11	1.364588
O5	C16	1.443622
N7	C12	1.408321
N7	N8	1.334491
N7	C13	1.354557
N8	C14	1.313195
C9	H23	1.089498
C9	C10	1.517555
C9	H24	1.091681
C10	C15	1.521379
C10	H25	1.092118
C10	H26	1.092196
C11	C14	1.404599
C11	C13	1.368867
C12	C18	1.390124
C12	C17	1.391127
C13	H27	1.076882
C14	H31	1.079035
C15	H30	1.091399
C15	H29	1.090422
C15	H28	1.091352
C16	C21	1.507800
C16	H33	1.092822
C16	H32	1.088832
C17	H34	1.080422
C17	C19	1.384183
C18	C20	1.384914
C18	H35	1.081198
C19	H36	1.081611
C19	C22	1.385618
C20	H37	1.081494
C20	C22	1.384963
C21	H40	1.090198
C21	H38	1.089594
C21	H39	1.090698

Solvation input


CPCM Dielectric	-0.02940883Eh
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	-2079.47600828	Eh
Nuclear Repulsion	2231.85999034	Eh
Electronic Energy	-4311.33599862	Eh
One Electron Energy	-7294.81405900	Eh
Two Electron Energy	2983.47806038	Eh
Potential Energy	-4153.00143054	Eh
Kinetic Energy	2073.52542226	Eh
Virial Ratio	2.00286979
Dispersion correction	-0.018159719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.11112	-38.83978	0.27134
y	-4.73506	5.48801	0.75295
z	-4.73902	3.75565	-0.98337
μ [Debye]			3.22274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47600828	Eh
Final Single Point Energy	-2079.494168
CPCM Dielectric	-0.02940883	Eh
Nuclear Repulsion	2231.85999034	Eh
Dispersion correction	-0.018159719	Eh

Report data

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