Pyraclofos_CONF15_octanol

Title:	Pyraclofos_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393680
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_CONF15_octanol
Cl	-6.630209	-1.724748	0.105680
S	3.361100	-0.463849	-1.014632
P	2.990488	0.344373	0.862031
O	2.001510	1.608210	0.585891
O	4.299713	1.105065	1.318298
O	2.497985	-0.620506	1.867252
N	-1.279199	0.736863	-0.277161
N	-0.953636	1.446526	-1.357599
C	2.769544	-2.189787	-0.802272
C	1.265171	-2.366049	-0.868806
C	0.762398	1.375111	0.064427
C	-2.553613	0.147021	-0.179625
C	-0.270529	0.667962	0.623046
C	0.286398	1.841244	-1.170238
C	0.636504	-1.890283	-2.166197
C	4.969353	2.129162	0.546003
C	-2.748381	-0.973877	0.617586
C	-3.616883	0.686624	-0.893409
C	-4.005789	-1.547240	0.713163
C	-4.870659	0.106274	-0.809600
C	4.744323	3.488412	1.157044
C	-5.059775	-1.004883	-0.003191
H	3.186127	-2.590572	0.119765
H	3.255369	-2.713762	-1.627921
H	1.075544	-3.436207	-0.740780
H	0.795400	-1.873000	-0.016032
H	-0.360544	0.167751	1.572779
H	1.071249	-2.401086	-3.027954
H	0.771899	-0.818574	-2.314425
H	-0.435610	-2.088973	-2.173233
H	0.801364	2.435623	-1.909489
H	4.641226	2.111268	-0.496321
H	6.025408	1.863534	0.559387
H	-1.927550	-1.424997	1.158638
H	-3.475137	1.559476	-1.514569
H	-4.148941	-2.420090	1.335263
H	-5.693850	0.530996	-1.367792
H	5.345176	4.221887	0.617950
H	3.702356	3.799387	1.093000
H	5.054001	3.511393	2.201971

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	1.730989
S2	C9	1.836817
S2	P3	2.076642
P3	O5	1.581424
P3	O6	1.477843
P3	O4	1.628378
O4	C11	1.364426
O5	C16	1.446939
N7	C12	1.407678
N7	C13	1.353712
N7	N8	1.333026
N8	C14	1.314759
C9	H23	1.088266
C9	H24	1.091912
C9	C10	1.516124
C10	H26	1.091332
C10	H25	1.094343
C10	C15	1.518156
C11	C13	1.370786
C11	C14	1.402945
C12	C18	1.389677
C12	C17	1.389206
C13	H27	1.077175
C14	H31	1.079337
C15	H30	1.090392
C15	H29	1.090350
C15	H28	1.092038
C16	H33	1.089031
C16	H32	1.092898
C16	C21	1.507173
C17	H34	1.081670
C17	C19	1.385264
C18	H35	1.080649
C18	C20	1.384119
C19	H36	1.081373
C19	C22	1.384991
C20	C22	1.385904
C20	H37	1.081485
C21	H40	1.090092
C21	H39	1.089267
C21	H38	1.090703

Solvation input


CPCM Dielectric	-0.02834409Eh
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	-2079.47467148	Eh
Nuclear Repulsion	2305.94314642	Eh
Electronic Energy	-4385.41781790	Eh
One Electron Energy	-7442.88482375	Eh
Two Electron Energy	3057.46700585	Eh
Potential Energy	-4152.99390068	Eh
Kinetic Energy	2073.51922920	Eh
Virial Ratio	2.00287214
Dispersion correction	-0.021469984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.62150	-23.69737	0.92413
y	2.27595	-1.97323	0.30272
z	-6.58273	5.68500	-0.89773
μ [Debye]			3.36400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47467148	Eh
Final Single Point Energy	-2079.49614147
CPCM Dielectric	-0.02834409	Eh
Nuclear Repulsion	2305.94314642	Eh
Dispersion correction	-0.021469984	Eh

Report data

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