Pyraclofos_CONF214_water

Title:	Pyraclofos_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393565
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_CONF214_water
Cl	-6.602985	-0.569493	-1.290989
S	2.778392	0.730076	-1.396331
P	3.290229	0.338090	0.574824
O	2.091375	0.951428	1.488379
O	4.478535	1.308245	0.952965
O	3.590424	-1.087629	0.835465
N	-1.161660	-0.229913	0.978604
N	-0.741422	-1.156609	1.844197
C	2.490291	-0.949532	-2.068697
C	1.169771	-1.575433	-1.662167
C	0.879259	0.318746	1.447001
C	-2.458457	-0.306003	0.434502
C	-0.206620	0.688530	0.702223
C	0.499768	-0.840193	2.139785
C	0.959658	-2.901138	-2.378655
C	4.393303	2.702988	1.328748
C	-2.790477	0.431880	-0.695565
C	-3.408138	-1.130134	1.027450
C	-4.068553	0.356142	-1.223295
C	-4.681833	-1.216964	0.492235
C	3.839003	3.585440	0.238957
C	-5.007584	-0.469380	-0.627875
H	3.339742	-1.579793	-1.810417
H	2.525048	-0.789657	-3.148006
H	1.151368	-1.738220	-0.583183
H	0.351843	-0.889503	-1.893540
H	-0.350620	1.525330	0.040528
H	0.932976	-2.770587	-3.461558
H	0.017113	-3.358103	-2.076982
H	1.757936	-3.608358	-2.148509
H	1.077190	-1.434717	2.830310
H	5.420521	2.979098	1.557584
H	3.811534	2.790343	2.246277
H	-2.066980	1.063808	-1.191714
H	-3.163257	-1.708699	1.905961
H	-4.316989	0.935462	-2.101646
H	-5.412883	-1.863111	0.958248
H	3.918825	4.622867	0.564716
H	4.403016	3.484684	-0.687878
H	2.784645	3.392183	0.037326

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	1.730620
S2	P3	2.073905
S2	C9	1.831983
P3	O6	1.480110
P3	O5	1.579956
P3	O4	1.627273
O4	C11	1.367927
O5	C16	1.446992
N7	C13	1.353523
N7	C12	1.408375
N7	N8	1.335895
N8	C14	1.314551
C9	C10	1.516836
C9	H24	1.091639
C9	H23	1.088809
C10	C15	1.521511
C10	H25	1.091350
C10	H26	1.092264
C11	C13	1.367687
C11	C14	1.402534
C12	C17	1.389878
C12	C18	1.390206
C13	H27	1.076481
C14	H31	1.078749
C15	H30	1.091043
C15	H29	1.090053
C15	H28	1.091070
C16	H32	1.088016
C16	H33	1.089929
C16	C21	1.507851
C17	H34	1.081177
C17	C19	1.384815
C18	H35	1.080040
C18	C20	1.384303
C19	C22	1.384843
C19	H36	1.081126
C20	C22	1.385511
C20	H37	1.081253
C21	H38	1.090296
C21	H40	1.090722
C21	H39	1.089626

Solvation input


CPCM Dielectric	-0.03729255Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46381666	Eh
Nuclear Repulsion	2301.88266413	Eh
Electronic Energy	-4381.34648080	Eh
One Electron Energy	-7434.65630371	Eh
Two Electron Energy	3053.30982292	Eh
Potential Energy	-4152.99381822	Eh
Kinetic Energy	2073.53000155	Eh
Virial Ratio	2.00286170
Dispersion correction	-0.020751340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82428	-21.17460	-0.35032
y	1.50367	0.80847	2.31215
z	-7.08665	5.94628	-1.14036
μ [Debye]			6.61316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46381666	Eh
Final Single Point Energy	-2079.484568
CPCM Dielectric	-0.03729255	Eh
Nuclear Repulsion	2301.88266413	Eh
Dispersion correction	-0.020751340	Eh

Report data

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