Pyraclofos_CONF90_octanol

Title:	Pyraclofos_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393587
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_CONF90_octanol
Cl	-6.927080	-1.533658	0.299371
S	2.456391	-0.395837	-1.805601
P	2.734168	0.149177	0.165603
O	1.853476	1.508638	0.255512
O	4.195303	0.761730	0.230374
O	2.400463	-0.882128	1.172556
N	-1.631885	1.082866	0.310368
N	-1.551929	2.410261	0.316328
C	2.782589	-2.198486	-1.695772
C	4.233022	-2.574986	-1.459819
C	0.492617	1.519898	0.283222
C	-2.889560	0.452231	0.311549
C	-0.410429	0.489896	0.296126
C	-0.270252	2.697643	0.300288
C	5.188094	-2.060313	-2.521546
C	4.910045	0.898469	1.484250
C	-3.003543	-0.896168	-0.006234
C	-4.028061	1.186238	0.626075
C	-4.245249	-1.509249	-0.003212
C	-5.270571	0.576309	0.619666
C	4.281032	1.894288	2.426412
C	-5.373760	-0.769715	0.307014
H	2.439549	-2.573319	-2.661944
H	2.125704	-2.619443	-0.936219
H	4.549979	-2.242100	-0.469042
H	4.267496	-3.667750	-1.432463
H	-0.280412	-0.577775	0.317738
H	6.196488	-2.437571	-2.350307
H	5.242011	-0.971433	-2.522389
H	4.882306	-2.379307	-3.519373
H	0.075549	3.719697	0.299124
H	5.905592	1.222911	1.189378
H	5.003220	-0.082355	1.952722
H	-2.139219	-1.487898	-0.273651
H	-3.953388	2.234440	0.876893
H	-4.321942	-2.558278	-0.254342
H	-6.149964	1.156237	0.864543
H	3.319432	1.554767	2.811515
H	4.943909	2.024456	3.282693
H	4.149979	2.868824	1.956862

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	1.731032
S2	P3	2.063939
S2	C9	1.835214
P3	O6	1.479494
P3	O5	1.585665
P3	O4	1.622294
O4	C11	1.361188
O5	C16	1.449744
N7	N8	1.329814
N7	C13	1.357855
N7	C12	1.406929
N8	C14	1.313599
C9	C10	1.516965
C9	H23	1.091634
C9	H24	1.088863
C10	H26	1.093650
C10	H25	1.092206
C10	C15	1.517997
C11	C14	1.403333
C11	C13	1.369877
C12	C17	1.390021
C12	C18	1.390639
C13	H27	1.075775
C14	H31	1.078969
C15	H28	1.090186
C15	H29	1.090214
C15	H30	1.091294
C16	H33	1.090946
C16	H32	1.087808
C16	C21	1.508304
C17	H34	1.081070
C17	C19	1.384815
C18	C20	1.384155
C18	H35	1.080376
C19	H36	1.081393
C19	C22	1.384445
C20	H37	1.081487
C20	C22	1.385706
C21	H39	1.090673
C21	H40	1.089666
C21	H38	1.090070

Solvation input


CPCM Dielectric	-0.02715775Eh
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	-2079.47464187	Eh
Nuclear Repulsion	2242.23171886	Eh
Electronic Energy	-4321.70636073	Eh
One Electron Energy	-7315.75083732	Eh
Two Electron Energy	2994.04447659	Eh
Potential Energy	-4153.01204614	Eh
Kinetic Energy	2073.53740427	Eh
Virial Ratio	2.00286334
Dispersion correction	-0.018436148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.83671	-39.11059	1.72612
y	-4.34872	3.65360	-0.69513
z	-1.44353	1.16941	-0.27413
μ [Debye]			4.78091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47464187	Eh
Final Single Point Energy	-2079.49307802
CPCM Dielectric	-0.02715775	Eh
Nuclear Repulsion	2242.23171886	Eh
Dispersion correction	-0.018436148	Eh

Report data

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