Pyraclofos_CONF728_octanol

Title:	Pyraclofos_CONF728_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393591
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_CONF728_octanol
Cl	-7.319929	1.391476	0.707881
S	4.266513	-0.140838	-1.686793
P	2.760906	0.061219	-0.301840
O	1.528377	-0.713701	-1.030545
O	2.370721	1.592359	-0.472523
O	3.018597	-0.412750	1.076794
N	-1.714934	-0.417410	0.247107
N	-1.250869	-1.339571	1.091644
C	4.750219	-1.892304	-1.409846
C	5.782735	-2.066828	-0.312417
C	0.337629	-0.759383	-0.358191
C	-3.046117	0.027022	0.356656
C	-0.779408	-0.025825	-0.650862
C	-0.003694	-1.560347	0.743868
C	6.179544	-3.528607	-0.166828
C	2.461615	2.538050	0.619138
C	-3.618596	0.796769	-0.649171
C	-3.796941	-0.315058	1.476297
C	-4.931253	1.222935	-0.537546
C	-5.111912	0.103676	1.584297
C	1.204307	2.539155	1.450819
C	-5.674291	0.870885	0.576730
H	5.147551	-2.213560	-2.374030
H	3.853842	-2.486495	-1.226841
H	6.663362	-1.463905	-0.544179
H	5.384842	-1.695289	0.632809
H	-0.947209	0.720092	-1.409079
H	6.928540	-3.650413	0.616290
H	6.603999	-3.923212	-1.091792
H	5.322851	-4.150844	0.097754
H	0.602495	-2.280046	1.272015
H	2.616545	3.504132	0.141307
H	3.341145	2.325490	1.228865
H	-3.066346	1.068475	-1.537966
H	-3.363999	-0.910149	2.267254
H	-5.366389	1.818796	-1.328185
H	-5.687745	-0.171748	2.457537
H	1.050228	1.586018	1.957487
H	1.285174	3.312573	2.216039
H	0.324422	2.760598	0.846211

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	1.730994
S2	P3	2.055669
S2	C9	1.838016
P3	O5	1.589266
P3	O4	1.628079
P3	O6	1.480433
O4	C11	1.368221
O5	C16	1.447175
N7	N8	1.333784
N7	C13	1.354583
N7	C12	1.407682
N8	C14	1.313444
C9	C10	1.516871
C9	H23	1.091205
C9	H24	1.090892
C10	H25	1.092123
C10	C15	1.521661
C10	H26	1.090785
C11	C13	1.368041
C11	C14	1.404485
C12	C18	1.390810
C12	C17	1.389939
C13	H27	1.076774
C14	H31	1.079060
C15	H28	1.090461
C15	H30	1.091378
C15	H29	1.091528
C16	C21	1.507487
C16	H32	1.088871
C16	H33	1.091110
C17	C19	1.384610
C17	H34	1.081092
C18	C20	1.384251
C18	H35	1.080363
C19	C22	1.384794
C19	H36	1.081436
C20	C22	1.385666
C20	H37	1.081661
C21	H39	1.090998
C21	H40	1.090314
C21	H38	1.090377

Solvation input


CPCM Dielectric	-0.02846658Eh
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	-2079.47526906	Eh
Nuclear Repulsion	2223.37604984	Eh
Electronic Energy	-4302.85131890	Eh
One Electron Energy	-7278.08506784	Eh
Two Electron Energy	2975.23374894	Eh
Potential Energy	-4153.00497094	Eh
Kinetic Energy	2073.52970187	Eh
Virial Ratio	2.00286737
Dispersion correction	-0.018468128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.61100	-35.97733	0.63367
y	-7.36985	8.09983	0.72999
z	2.90032	-3.90163	-1.00130
μ [Debye]			3.53760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47526906	Eh
Final Single Point Energy	-2079.49373719
CPCM Dielectric	-0.02846658	Eh
Nuclear Repulsion	2223.37604984	Eh
Dispersion correction	-0.018468128	Eh

Report data

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