Pyraclofos_CONF338_octanol

Title:	Pyraclofos_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393643
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_CONF338_octanol
Cl	-7.187368	-0.914903	1.153539
S	4.514182	-0.489310	-0.623891
P	2.794525	0.370041	0.122711
O	1.739899	0.158626	-1.096777
O	3.057787	1.934366	0.007375
O	2.321992	-0.137415	1.429580
N	-1.676872	0.528255	-0.422171
N	-1.411631	1.772727	-0.822659
C	4.350044	-2.188215	0.053252
C	3.232142	-3.022734	-0.543273
C	0.441180	0.536939	-0.884733
C	-2.987331	0.176855	-0.043560
C	-0.576068	-0.260879	-0.437980
C	-0.129261	1.800880	-1.106284
C	3.319172	-3.201761	-2.048026
C	3.499201	2.734515	1.127676
C	-3.318416	-1.148335	0.214772
C	-3.960512	1.164494	0.068819
C	-4.608911	-1.484133	0.587992
C	-5.252260	0.828193	0.435060
C	4.965568	2.551635	1.428679
C	-5.572093	-0.494671	0.694307
H	4.263759	-2.114510	1.136136
H	5.322152	-2.635489	-0.162988
H	3.284742	-3.999560	-0.053731
H	2.262377	-2.604245	-0.265024
H	-0.574328	-1.295870	-0.141197
H	4.278044	-3.632894	-2.342075
H	3.204185	-2.254563	-2.576201
H	2.534497	-3.870548	-2.403017
H	0.342536	2.704000	-1.462201
H	2.884682	2.510267	2.000882
H	3.290441	3.760679	0.829565
H	-2.589917	-1.942172	0.124677
H	-3.718160	2.198787	-0.127145
H	-4.852931	-2.518587	0.787739
H	-6.000841	1.604430	0.518591
H	5.189875	1.553708	1.806059
H	5.582855	2.740286	0.550145
H	5.255833	3.266818	2.199397

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	1.731070
S2	P3	2.062309
S2	C9	1.836230
P3	O6	1.479427
P3	O5	1.590510
P3	O4	1.626064
O4	C11	1.369217
O5	C16	1.445738
N7	C12	1.408592
N7	N8	1.333962
N7	C13	1.354530
N8	C14	1.313662
C9	C10	1.517224
C9	H24	1.091699
C9	H23	1.088814
C10	H25	1.093895
C10	C15	1.517862
C10	H26	1.092245
C11	C14	1.404292
C11	C13	1.367807
C12	C18	1.391093
C12	C17	1.390137
C13	H27	1.076703
C14	H31	1.079303
C15	H28	1.091685
C15	H29	1.090585
C15	H30	1.090417
C16	C21	1.508072
C16	H32	1.091059
C16	H33	1.088790
C17	C19	1.384713
C17	H34	1.081205
C18	H35	1.080231
C18	C20	1.384140
C19	H36	1.081453
C19	C22	1.384940
C20	H37	1.081617
C20	C22	1.385450
C21	H38	1.090224
C21	H40	1.090755
C21	H39	1.090163

Solvation input


CPCM Dielectric	-0.02851376Eh
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	-2079.47486483	Eh
Nuclear Repulsion	2234.56773857	Eh
Electronic Energy	-4314.04260340	Eh
One Electron Energy	-7300.68678717	Eh
Two Electron Energy	2986.64418377	Eh
Potential Energy	-4153.00167228	Eh
Kinetic Energy	2073.52680746	Eh
Virial Ratio	2.00286857
Dispersion correction	-0.018496790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.29367	-33.89246	1.40121
y	-5.01666	4.42389	-0.59277
z	-1.56045	1.57436	0.01390
μ [Debye]			3.86734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47486483	Eh
Final Single Point Energy	-2079.49336162
CPCM Dielectric	-0.02851376	Eh
Nuclear Repulsion	2234.56773857	Eh
Dispersion correction	-0.018496790	Eh

Report data

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