Pyraclofos_CONF723_water

Title:	Pyraclofos_CONF723_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393513
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_CONF723_water
Cl	-7.369586	1.322862	0.496814
S	4.216243	-0.508991	-1.698154
P	2.805677	-0.044602	-0.280657
O	1.521772	-0.887979	-0.817287
O	2.458606	1.460035	-0.648498
O	3.125676	-0.317656	1.141416
N	-1.701826	-0.350441	0.432074
N	-1.211670	-1.063038	1.449657
C	4.583479	-2.253139	-1.237706
C	5.666775	-2.391481	-0.186183
C	0.346839	-0.793720	-0.117975
C	-3.047281	0.067905	0.447115
C	-0.783910	-0.155408	-0.545160
C	0.035641	-1.335923	1.138118
C	7.019330	-1.867324	-0.634456
C	2.460529	2.519300	0.341700
C	-3.588132	0.753666	-0.634657
C	-3.845908	-0.220825	1.548427
C	-4.917052	1.142527	-0.618370
C	-5.174354	0.167284	1.565141
C	1.159215	2.570700	1.100839
C	-5.706018	0.844998	0.480241
H	4.889855	-2.714736	-2.177335
H	3.656183	-2.738812	-0.936163
H	5.353936	-1.901670	0.737144
H	5.745520	-3.457697	0.043240
H	-0.972214	0.393478	-1.452035
H	6.990862	-0.795342	-0.835061
H	7.354212	-2.367977	-1.544488
H	7.774695	-2.034916	0.133197
H	0.658677	-1.916985	1.799488
H	2.617512	3.432155	-0.229306
H	3.310066	2.397185	1.014185
H	-2.999112	0.993501	-1.508543
H	-3.440814	-0.750702	2.397380
H	-5.325747	1.672362	-1.467677
H	-5.785627	-0.066024	2.426061
H	1.004744	1.678426	1.708593
H	1.177844	3.429763	1.772437
H	0.308169	2.688966	0.430020

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	1.730921
S2	P3	2.052962
S2	C9	1.840904
P3	O4	1.627166
P3	O5	1.587356
P3	O6	1.482987
O4	C11	1.370544
O5	C16	1.450013
N7	N8	1.335486
N7	C13	1.354841
N7	C12	1.409074
N8	C14	1.314271
C9	H23	1.090798
C9	H24	1.089350
C9	C10	1.516037
C10	C15	1.518254
C10	H26	1.093459
C10	H25	1.091016
C11	C13	1.366939
C11	C14	1.403067
C12	C18	1.390704
C12	C17	1.390330
C13	H27	1.076641
C14	H31	1.078525
C15	H30	1.089933
C15	H29	1.091310
C15	H28	1.090962
C16	C21	1.507432
C16	H32	1.088116
C16	H33	1.090349
C17	C19	1.384741
C17	H34	1.080806
C18	C20	1.384080
C18	H35	1.079626
C19	C22	1.384896
C19	H36	1.081240
C20	C22	1.385269
C20	H37	1.081328
C21	H39	1.090587
C21	H40	1.090075
C21	H38	1.090587

Solvation input


CPCM Dielectric	-0.03403489Eh
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	-2079.46384945	Eh
Nuclear Repulsion	2229.15193542	Eh
Electronic Energy	-4308.61578486	Eh
One Electron Energy	-7289.71902513	Eh
Two Electron Energy	2981.10324026	Eh
Potential Energy	-4152.99965640	Eh
Kinetic Energy	2073.53580695	Eh
Virial Ratio	2.00285891
Dispersion correction	-0.018887192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.80637	-37.35807	0.44830
y	-3.65541	4.14073	0.48532
z	1.40949	-2.66615	-1.25666
μ [Debye]			3.60872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46384945	Eh
Final Single Point Energy	-2079.48273664
CPCM Dielectric	-0.03403489	Eh
Nuclear Repulsion	2229.15193542	Eh
Dispersion correction	-0.018887192	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License