Pyraclofos_CONF4_water

Title:	Pyraclofos_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393543
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_CONF4_water
Cl	-6.754391	0.679638	-0.717143
S	2.529331	0.159484	-1.563487
P	3.088705	0.526436	0.389139
O	2.209099	-0.403471	1.374252
O	2.446896	1.951264	0.676729
O	4.524442	0.330754	0.688070
N	-1.235953	-0.747928	0.806084
N	-0.952548	-1.970193	1.256364
C	3.687441	-1.197215	-1.991704
C	3.396562	-2.518574	-1.305095
C	0.891743	-0.714845	1.205112
C	-2.552610	-0.409935	0.438378
C	-0.147894	0.059249	0.760458
C	0.340972	-1.970427	1.498049
C	2.020384	-3.084982	-1.607621
C	3.030389	3.164187	0.137087
C	-3.626124	-0.997251	1.096170
C	-2.774818	0.506729	-0.581131
C	-4.921127	-0.666274	0.735692
C	-4.069518	0.849869	-0.933918
C	4.045242	3.751877	1.083145
C	-5.134957	0.258804	-0.274261
H	4.702550	-0.853822	-1.800003
H	3.575483	-1.291484	-3.073188
H	4.163539	-3.218677	-1.646958
H	3.540975	-2.422382	-0.226675
H	-0.203521	1.090047	0.451992
H	1.223323	-2.431503	-1.251458
H	1.887726	-4.053924	-1.126434
H	1.879877	-3.225262	-2.680810
H	0.841038	-2.851049	1.870635
H	2.190927	3.840367	-0.010704
H	3.470809	2.965538	-0.842604
H	-3.461606	-1.706371	1.894958
H	-1.947446	0.948955	-1.120156
H	-5.753918	-1.123146	1.252330
H	-4.236500	1.562800	-1.729424
H	4.401162	4.697076	0.673247
H	3.609284	3.955561	2.060771
H	4.907527	3.099105	1.211977

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	1.730841
S2	C9	1.834454
S2	P3	2.064050
P3	O6	1.479524
P3	O5	1.588950
P3	O4	1.615203
O4	C11	1.364181
O5	C16	1.450124
N7	N8	1.333042
N7	C12	1.408202
N7	C13	1.355540
N8	C14	1.315905
C9	H24	1.091343
C9	H23	1.088630
C9	C10	1.517245
C10	C15	1.518620
C10	H26	1.092290
C10	H25	1.093283
C11	C14	1.402015
C11	C13	1.370323
C12	C18	1.388902
C12	C17	1.389267
C13	H27	1.077400
C14	H31	1.079065
C15	H29	1.089948
C15	H28	1.090501
C15	H30	1.091401
C16	H32	1.088006
C16	H33	1.092349
C16	C21	1.506762
C17	C19	1.384385
C17	H34	1.080731
C18	C20	1.385082
C18	H35	1.081969
C19	C22	1.386181
C19	H36	1.081290
C20	H37	1.081195
C20	C22	1.385520
C21	H38	1.089998
C21	H40	1.089148
C21	H39	1.089633

Solvation input


CPCM Dielectric	-0.03604170Eh
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	-2079.46577196	Eh
Nuclear Repulsion	2284.60616506	Eh
Electronic Energy	-4364.07193702	Eh
One Electron Energy	-7400.07476532	Eh
Two Electron Energy	3036.00282829	Eh
Potential Energy	-4152.99249290	Eh
Kinetic Energy	2073.52672094	Eh
Virial Ratio	2.00286423
Dispersion correction	-0.019994785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.26223	-29.52380	-0.26156
y	-2.36263	3.47567	1.11303
z	-5.25607	3.77290	-1.48317
μ [Debye]			4.76006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46577196	Eh
Final Single Point Energy	-2079.48576675
CPCM Dielectric	-0.0360417	Eh
Nuclear Repulsion	2284.60616506	Eh
Dispersion correction	-0.019994785	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License