Pyraclofos_CONF264_octanol

Title:	Pyraclofos_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393656
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_CONF264_octanol
Cl	-7.002669	-1.528675	-0.572567
S	2.403460	0.843627	-1.727363
P	2.661527	0.173320	0.205222
O	1.740812	1.192580	1.067687
O	4.101295	0.698686	0.608462
O	2.364708	-1.257425	0.435441
N	-1.726082	0.642235	0.964799
N	-1.661918	1.619983	1.864287
C	2.745179	-0.705076	-2.652729
C	4.180813	-1.192116	-2.594771
C	0.386461	1.099307	1.155879
C	-2.976754	0.111780	0.596957
C	-0.499299	0.284288	0.502112
C	-0.389209	1.913873	1.995212
C	5.203888	-0.194449	-3.106074
C	4.684219	0.368059	1.895575
C	-4.129595	0.573432	1.224699
C	-3.074604	-0.862990	-0.389505
C	-5.366743	0.068547	0.865306
C	-4.312554	-1.370265	-0.747587
C	5.604895	-0.819000	1.778069
C	-5.454146	-0.901354	-0.120223
H	2.467151	-0.447570	-3.676408
H	2.046963	-1.467580	-2.311422
H	4.431365	-1.503347	-1.578402
H	4.218708	-2.101405	-3.201422
H	-0.349466	-0.494411	-0.225254
H	6.197573	-0.642684	-3.130238
H	5.260644	0.689959	-2.470829
H	4.967386	0.136316	-4.118947
H	-0.058574	2.686987	2.671935
H	3.904273	0.190255	2.638843
H	5.227837	1.261267	2.199734
H	-4.070007	1.329378	1.994042
H	-2.201321	-1.243682	-0.900001
H	-6.255788	0.437060	1.358976
H	-4.374386	-2.126914	-1.517923
H	6.086944	-0.991672	2.741094
H	5.063384	-1.725761	1.509480
H	6.388151	-0.645849	1.039761

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	1.730916
S2	P3	2.061746
S2	C9	1.836179
P3	O6	1.479234
P3	O5	1.584785
P3	O4	1.621867
O4	C11	1.360421
O5	C16	1.451129
N7	C13	1.359118
N7	N8	1.330108
N7	C12	1.407434
N8	C14	1.312746
C9	H23	1.091571
C9	C10	1.517106
C9	H24	1.088765
C10	H25	1.092084
C10	H26	1.093740
C10	C15	1.517713
C11	C13	1.369758
C11	C14	1.403446
C12	C18	1.390273
C12	C17	1.391483
C13	H27	1.076050
C14	H31	1.079342
C15	H29	1.090383
C15	H30	1.091444
C15	H28	1.090371
C16	H33	1.088969
C16	H32	1.091960
C16	C21	1.506838
C17	H34	1.080229
C17	C19	1.383693
C18	C20	1.384944
C18	H35	1.080813
C19	C22	1.385502
C19	H36	1.081625
C20	H37	1.081554
C20	C22	1.384448
C21	H38	1.090690
C21	H39	1.089766
C21	H40	1.090216

Solvation input


CPCM Dielectric	-0.02731944Eh
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	-2079.47463489	Eh
Nuclear Repulsion	2234.13992697	Eh
Electronic Energy	-4313.61456186	Eh
One Electron Energy	-7299.52863877	Eh
Two Electron Energy	2985.91407691	Eh
Potential Energy	-4153.00700978	Eh
Kinetic Energy	2073.53237489	Eh
Virial Ratio	2.00286577
Dispersion correction	-0.018432677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.86015	-42.13083	1.72932
y	-4.10153	3.90792	-0.19361
z	-5.94078	5.28675	-0.65403
μ [Debye]			4.72515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47463489	Eh
Final Single Point Energy	-2079.49306757
CPCM Dielectric	-0.02731944	Eh
Nuclear Repulsion	2234.13992697	Eh
Dispersion correction	-0.018432677	Eh

Report data

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