Pyraclofos_CONF491_octanol

Title:	Pyraclofos_CONF491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393616
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_CONF491_octanol
Cl	-7.164616	-1.439970	-0.067940
S	4.058957	-0.357876	-1.348716
P	3.054946	0.644097	0.151632
O	1.694549	1.205827	-0.534386
O	3.833555	2.024103	0.247803
O	2.826633	-0.142415	1.382776
N	-1.600517	0.498296	0.379801
N	-1.209140	1.097916	1.504524
C	3.588695	-2.088958	-0.964914
C	2.128380	-2.428033	-1.201448
C	0.479537	1.018325	0.053862
C	-2.923847	0.033491	0.261100
C	-0.600677	0.420097	-0.533518
C	0.050818	1.421581	1.329459
C	1.657766	-2.202702	-2.627043
C	5.153421	2.121362	0.830132
C	-3.355653	-0.596100	-0.900789
C	-3.809273	0.207177	1.320174
C	-4.660469	-1.049354	-1.003444
C	-5.112506	-0.246177	1.218009
C	5.096626	2.257141	2.331277
C	-5.533791	-0.872894	0.056590
H	3.890662	-2.303037	0.059069
H	4.232961	-2.677134	-1.621299
H	2.012937	-3.483840	-0.939254
H	1.495200	-1.879750	-0.499738
H	-0.707274	-0.024103	-1.508741
H	1.707772	-1.150587	-2.910584
H	0.623866	-2.527445	-2.748125
H	2.264613	-2.766329	-3.338373
H	0.607071	1.928748	2.103027
H	5.594262	3.006877	0.375183
H	5.759758	1.262107	0.532284
H	-2.695025	-0.746647	-1.742992
H	-3.488405	0.694376	2.229134
H	-4.983446	-1.537402	-1.912884
H	-5.791579	-0.105672	2.047946
H	6.103114	2.448164	2.705779
H	4.466186	3.094028	2.632651
H	4.729907	1.351546	2.813190

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	1.731090
S2	P3	2.064711
S2	C9	1.834420
P3	O5	1.587418
P3	O4	1.623835
P3	O6	1.478663
O4	C11	1.362882
O5	C16	1.445895
N7	C13	1.356446
N7	C12	1.407599
N7	N8	1.333312
N8	C14	1.312593
C9	C10	1.517709
C9	H23	1.088832
C9	H24	1.091728
C10	C15	1.518082
C10	H25	1.093984
C10	H26	1.092670
C11	C13	1.367390
C11	C14	1.404836
C12	C18	1.391324
C12	C17	1.390262
C13	H27	1.076911
C14	H31	1.079372
C15	H28	1.090799
C15	H30	1.091755
C15	H29	1.090444
C16	C21	1.508343
C16	H32	1.088787
C16	H33	1.093013
C17	H34	1.080925
C17	C19	1.385107
C18	H35	1.080059
C18	C20	1.383613
C19	H36	1.081474
C19	C22	1.384739
C20	C22	1.385334
C20	H37	1.081516
C21	H38	1.090761
C21	H39	1.090257
C21	H40	1.089415

Solvation input


CPCM Dielectric	-0.02926410Eh
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	-2079.47355388	Eh
Nuclear Repulsion	2244.86113905	Eh
Electronic Energy	-4324.33469293	Eh
One Electron Energy	-7321.09704890	Eh
Two Electron Energy	2996.76235597	Eh
Potential Energy	-4153.00948751	Eh
Kinetic Energy	2073.53593363	Eh
Virial Ratio	2.00286352
Dispersion correction	-0.019019804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.22922	-29.77089	1.45833
y	-3.64451	3.18600	-0.45851
z	-1.72916	0.47945	-1.24971
μ [Debye]			5.01883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47355388	Eh
Final Single Point Energy	-2079.49257368
CPCM Dielectric	-0.0292641	Eh
Nuclear Repulsion	2244.86113905	Eh
Dispersion correction	-0.019019804	Eh

Report data

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