Pyraclofos_CONF533_water

Title:	Pyraclofos_CONF533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393525
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_CONF533_water
Cl	-6.724495	-1.228427	-0.921114
S	2.834284	0.312390	-1.802868
P	3.225904	0.660652	0.194106
O	1.957577	1.493209	0.791530
O	4.300717	1.817108	0.093354
O	3.544726	-0.550948	0.985950
N	-1.235305	0.067055	0.841009
N	-0.738888	-0.516205	1.935632
C	2.678524	-1.515024	-1.832414
C	1.350335	-2.047679	-1.329791
C	0.790459	0.817059	1.015600
C	-2.543195	-0.234108	0.413329
C	-0.335989	0.884641	0.243215
C	0.491865	-0.073136	2.058841
C	0.161464	-1.634234	-2.179757
C	4.657814	2.697326	1.189950
C	-3.007565	0.214378	-0.818349
C	-3.376187	-0.991497	1.229855
C	-4.295922	-0.086932	-1.227635
C	-4.661194	-1.298750	0.818056
C	5.128460	1.966110	2.423082
C	-5.116781	-0.843925	-0.408408
H	3.521559	-1.938678	-1.290625
H	2.818909	-1.761017	-2.886446
H	1.433054	-3.137971	-1.325764
H	1.199990	-1.753835	-0.288956
H	-0.539221	1.458983	-0.644227
H	0.261870	-2.005308	-3.201200
H	0.056002	-0.549812	-2.230298
H	-0.766819	-2.035661	-1.772559
H	1.117811	-0.390535	2.878233
H	3.810315	3.346270	1.412528
H	5.454700	3.316616	0.784536
H	-2.384231	0.796542	-1.482524
H	-3.029637	-1.347166	2.188734
H	-4.645924	0.268080	-2.187048
H	-5.299510	-1.889722	1.460424
H	5.937889	1.273044	2.196402
H	5.509739	2.701861	3.130906
H	4.325462	1.423115	2.919923

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	1.730738
S2	P3	2.064596
S2	C9	1.834278
P3	O5	1.582013
P3	O4	1.630558
P3	O6	1.482106
O4	C11	1.367315
O5	C16	1.450801
N7	N8	1.335972
N7	C13	1.354464
N7	C12	1.408611
N8	C14	1.313866
C9	H24	1.091423
C9	C10	1.516719
C9	H23	1.087992
C10	H25	1.093433
C10	H26	1.091918
C10	C15	1.518813
C11	C13	1.367491
C11	C14	1.403552
C12	C17	1.390615
C12	C18	1.390765
C13	H27	1.076441
C14	H31	1.078867
C15	H29	1.090710
C15	H28	1.091386
C15	H30	1.090258
C16	H32	1.090378
C16	H33	1.087616
C16	C21	1.508907
C17	H34	1.081013
C17	C19	1.384979
C18	H35	1.079836
C18	C20	1.383917
C19	H36	1.081207
C19	C22	1.384912
C20	C22	1.385150
C20	H37	1.081356
C21	H39	1.089825
C21	H40	1.089266
C21	H38	1.089449

Solvation input


CPCM Dielectric	-0.03426685Eh
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	-2079.46492437	Eh
Nuclear Repulsion	2304.11468321	Eh
Electronic Energy	-4383.57960758	Eh
One Electron Energy	-7439.48303028	Eh
Two Electron Energy	3055.90342270	Eh
Potential Energy	-4152.99632900	Eh
Kinetic Energy	2073.53140463	Eh
Virial Ratio	2.00286155
Dispersion correction	-0.021636625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.67473	-23.52225	0.15249
y	-0.86829	2.07019	1.20190
z	0.71064	-1.58972	-0.87908
μ [Debye]			3.80471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46492437	Eh
Final Single Point Energy	-2079.48656099
CPCM Dielectric	-0.03426685	Eh
Nuclear Repulsion	2304.11468321	Eh
Dispersion correction	-0.021636625	Eh

Report data

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