Pyraclofos_CONF72_water

Title:	Pyraclofos_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393514
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_CONF72_water
Cl	-7.051592	-1.446597	-0.134239
S	3.129700	0.178332	-1.507455
P	3.336126	0.467048	0.526281
O	1.940636	0.101261	1.251299
O	3.335836	2.050948	0.648902
O	4.435271	-0.276647	1.179107
N	-1.412074	0.248964	0.303695
N	-1.056047	1.468337	-0.101171
C	3.561922	-1.598755	-1.650189
C	2.495969	-2.549708	-1.139050
C	0.699514	0.405782	0.770379
C	-2.751968	-0.169906	0.188372
C	-0.372729	-0.441611	0.831646
C	0.224765	1.586274	0.174685
C	1.172186	-2.443992	-1.875856
C	4.518648	2.827973	0.334182
C	-3.614325	0.502602	-0.670225
C	-3.219273	-1.239800	0.942037
C	-4.938502	0.110952	-0.768526
C	-4.540535	-1.640707	0.834604
C	5.352721	3.065318	1.566295
C	-5.394924	-0.959554	-0.016154
H	4.519536	-1.756387	-1.156496
H	3.722946	-1.737399	-2.720618
H	2.900114	-3.558650	-1.257794
H	2.348992	-2.410839	-0.065516
H	-0.445482	-1.453695	1.193082
H	0.462590	-3.183174	-1.505073
H	1.302911	-2.618337	-2.945129
H	0.714643	-1.461770	-1.753781
H	0.750088	2.499932	-0.053303
H	4.144241	3.763572	-0.076593
H	5.098997	2.333552	-0.448465
H	-3.262858	1.334355	-1.263099
H	-2.575076	-1.765468	1.633110
H	-5.603974	0.641681	-1.435454
H	-4.895405	-2.472417	1.427240
H	5.762231	2.137268	1.964176
H	6.188701	3.715342	1.307727
H	4.775762	3.557830	2.348960

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	1.730810
S2	P3	2.064473
S2	C9	1.834456
P3	O5	1.588639
P3	O6	1.478981
P3	O4	1.614572
O4	C11	1.365431
O5	C16	1.449780
N7	C12	1.408569
N7	N8	1.333245
N7	C13	1.354941
N8	C14	1.315479
C9	H23	1.088855
C9	H24	1.091315
C9	C10	1.517178
C10	C15	1.518704
C10	H26	1.092411
C10	H25	1.093342
C11	C14	1.404920
C11	C13	1.368040
C12	C17	1.390365
C12	C18	1.389625
C13	H27	1.077146
C14	H31	1.078292
C15	H29	1.091252
C15	H30	1.090416
C15	H28	1.089677
C16	H33	1.092609
C16	H32	1.088238
C16	C21	1.506689
C17	H34	1.080204
C17	C19	1.384376
C18	C20	1.384919
C18	H35	1.081156
C19	H36	1.081351
C19	C22	1.385773
C20	H37	1.081153
C20	C22	1.384825
C21	H38	1.089626
C21	H40	1.089961
C21	H39	1.090069

Solvation input


CPCM Dielectric	-0.03601110Eh
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	-2079.46594166	Eh
Nuclear Repulsion	2264.30525831	Eh
Electronic Energy	-4343.77119997	Eh
One Electron Energy	-7359.66201353	Eh
Two Electron Energy	3015.89081356	Eh
Potential Energy	-4152.99045409	Eh
Kinetic Energy	2073.52451243	Eh
Virial Ratio	2.00286538
Dispersion correction	-0.019802837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.06399	-29.81254	0.25144
y	-0.31826	0.03565	-0.28261
z	-4.90207	3.86258	-1.03949
μ [Debye]			2.81168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46594166	Eh
Final Single Point Energy	-2079.4857445
CPCM Dielectric	-0.0360111	Eh
Nuclear Repulsion	2264.30525831	Eh
Dispersion correction	-0.019802837	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License