Pyraclofos_CONF529_octanol

Title:	Pyraclofos_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393609
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_CONF529_octanol
Cl	-6.783327	-0.968870	-1.155833
S	2.925557	0.558801	-1.357114
P	3.263859	0.830466	0.671054
O	1.827975	1.257472	1.295153
O	3.921626	2.266950	0.821661
O	3.940768	-0.303749	1.338180
N	-1.228029	-0.323846	0.722648
N	-0.635639	-1.301998	1.407266
C	3.378062	-1.201427	-1.604124
C	2.352079	-2.209969	-1.125816
C	0.746904	0.434818	1.185401
C	-2.552544	-0.475599	0.271481
C	-0.425469	0.751128	0.553199
C	0.568292	-0.859312	1.702110
C	0.989684	-2.079091	-1.782835
C	5.347505	2.448701	0.955563
C	-3.035003	-1.741290	-0.037629
C	-3.375524	0.636090	0.144608
C	-4.340150	-1.894277	-0.473580
C	-4.677367	0.486134	-0.303509
C	6.093936	2.225336	-0.336111
C	-5.152512	-0.779102	-0.607300
H	4.352838	-1.372588	-1.150775
H	3.511591	-1.269119	-2.685760
H	2.768701	-3.198446	-1.341654
H	2.257686	-2.155490	-0.040418
H	-0.719218	1.629692	0.002629
H	0.530266	-1.111580	-1.576239
H	0.310151	-2.850892	-1.420263
H	1.060253	-2.186250	-2.867152
H	1.256234	-1.460856	2.276255
H	5.725026	1.799083	1.746974
H	5.459284	3.478426	1.291062
H	-2.397687	-2.609455	0.056053
H	-3.023471	1.624274	0.409879
H	-4.711870	-2.880926	-0.714448
H	-5.314898	1.354636	-0.396893
H	6.080477	1.180957	-0.648885
H	5.693694	2.837625	-1.144151
H	7.136703	2.509205	-0.188128

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	1.731028
S2	P3	2.074058
S2	C9	1.834169
P3	O5	1.587081
P3	O4	1.622836
P3	O6	1.479766
O4	C11	1.362909
O5	C16	1.443639
N7	C12	1.407452
N7	C13	1.352178
N7	N8	1.332820
N8	C14	1.316189
C9	H23	1.088581
C9	H24	1.091947
C9	C10	1.516106
C10	H26	1.090856
C10	H25	1.094188
C10	C15	1.518197
C11	C13	1.369011
C11	C14	1.404871
C12	C18	1.388973
C12	C17	1.389349
C13	H27	1.077632
C14	H31	1.079241
C15	H30	1.091882
C15	H29	1.090367
C15	H28	1.090791
C16	H33	1.088755
C16	H32	1.091264
C16	C21	1.508467
C17	C19	1.384510
C17	H34	1.081045
C18	C20	1.384952
C18	H35	1.082043
C19	C22	1.386156
C19	H36	1.081513
C20	C22	1.385234
C20	H37	1.081417
C21	H40	1.090800
C21	H39	1.089963
C21	H38	1.090292

Solvation input


CPCM Dielectric	-0.02816802Eh
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	-2079.47467553	Eh
Nuclear Repulsion	2284.13252451	Eh
Electronic Energy	-4363.60720004	Eh
One Electron Energy	-7399.60270303	Eh
Two Electron Energy	3035.99550298	Eh
Potential Energy	-4153.00500073	Eh
Kinetic Energy	2073.53032519	Eh
Virial Ratio	2.00286678
Dispersion correction	-0.021252841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.73466	-31.02290	0.71176
y	-3.08651	3.91441	0.82790
z	-6.63332	5.28343	-1.34989
μ [Debye]			4.41295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47467553	Eh
Final Single Point Energy	-2079.49592837
CPCM Dielectric	-0.02816802	Eh
Nuclear Repulsion	2284.13252451	Eh
Dispersion correction	-0.021252841	Eh

Report data

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