Pyraclofos_CONF41_water

Title:	Pyraclofos_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393541
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_CONF41_water
Cl	-6.740007	-1.587558	0.133025
S	3.504760	-0.286640	-0.968320
P	3.015838	0.206056	0.986906
O	1.966044	1.445477	0.897289
O	4.261895	0.935098	1.627783
O	2.541429	-0.946662	1.785331
N	-1.306638	0.701514	-0.097135
N	-0.934819	1.450713	-1.137736
C	2.865825	-2.002717	-1.097505
C	1.369993	-2.106884	-1.319394
C	0.743196	1.260137	0.317684
C	-2.601526	0.151775	-0.044098
C	-0.319439	0.555330	0.817087
C	0.313235	1.794655	-0.905297
C	0.900417	-1.487546	-2.623984
C	4.682680	2.305279	1.432925
C	-2.840092	-0.995894	0.701108
C	-3.639261	0.759606	-0.739447
C	-4.116458	-1.529444	0.763204
C	-4.912800	0.219489	-0.689706
C	5.017703	2.637296	0.001077
C	-5.145329	-0.919048	0.065131
H	3.189743	-2.555818	-0.218829
H	3.412400	-2.406322	-1.951688
H	1.126149	-3.173090	-1.313413
H	0.836276	-1.671098	-0.472483
H	-0.441211	0.012814	1.739677
H	-0.181168	-1.573855	-2.728534
H	1.357166	-1.985483	-3.480975
H	1.151741	-0.427899	-2.683956
H	0.864382	2.406769	-1.602171
H	5.563996	2.404424	2.062728
H	3.915022	2.972184	1.824861
H	-2.038477	-1.497416	1.225811
H	-3.464467	1.655001	-1.317984
H	-4.294790	-2.422878	1.345317
H	-5.716868	0.696414	-1.232580
H	5.436621	3.643539	-0.026589
H	5.763404	1.957418	-0.409078
H	4.140851	2.637691	-0.647187

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	1.730466
S2	P3	2.074778
S2	C9	1.835714
P3	O4	1.626734
P3	O5	1.579520
P3	O6	1.480306
O4	C11	1.365888
O5	C16	1.446522
N7	C13	1.353415
N7	N8	1.335065
N7	C12	1.407750
N8	C14	1.315280
C9	H23	1.087619
C9	C10	1.515783
C9	H24	1.091453
C10	C15	1.518564
C10	H25	1.093751
C10	H26	1.091797
C11	C14	1.402233
C11	C13	1.369434
C12	C17	1.389025
C12	C18	1.389195
C13	H27	1.077184
C14	H31	1.078925
C15	H30	1.090693
C15	H29	1.091327
C15	H28	1.090049
C16	H32	1.087750
C16	H33	1.089805
C16	C21	1.507536
C17	H34	1.081399
C17	C19	1.384789
C18	C20	1.384233
C18	H35	1.080273
C19	H36	1.081149
C19	C22	1.385087
C20	H37	1.081062
C20	C22	1.385682
C21	H38	1.090313
C21	H40	1.090466
C21	H39	1.089280

Solvation input


CPCM Dielectric	-0.03449329Eh
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	-2079.46404581	Eh
Nuclear Repulsion	2304.90179517	Eh
Electronic Energy	-4384.36584098	Eh
One Electron Energy	-7440.98304414	Eh
Two Electron Energy	3056.61720316	Eh
Potential Energy	-4152.99619342	Eh
Kinetic Energy	2073.53214761	Eh
Virial Ratio	2.00286077
Dispersion correction	-0.021381786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.54094	-24.73656	0.80438
y	2.52185	-1.72780	0.79405
z	-10.49723	9.80207	-0.69516
μ [Debye]			3.37283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46404581	Eh
Final Single Point Energy	-2079.48542759
CPCM Dielectric	-0.03449329	Eh
Nuclear Repulsion	2304.90179517	Eh
Dispersion correction	-0.021381786	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License