Propetamphos_CONF54_water

Title:	Propetamphos_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394517
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF54_water
S	-1.059805	2.472398	-0.038655
P	-1.802466	0.704672	-0.181071
O	-1.042537	-0.305386	-1.228521
O	3.088734	-0.381992	0.878194
O	-1.720113	-0.240090	1.112125
O	3.127936	-1.514113	-1.050467
N	-3.354566	0.671650	-0.684859
C	4.485101	-0.649513	1.138697
C	-4.113283	-0.545229	-0.962040
C	0.250340	-0.727593	-1.257027
C	4.658416	-0.554745	2.638813
C	5.352723	0.343594	0.392405
C	-5.579621	-0.350019	-0.640083
C	1.123804	-0.427120	-0.280989
C	2.524256	-0.847279	-0.234890
C	0.477555	-1.521772	-2.491426
C	-2.212065	0.228886	2.371209
H	4.718539	-1.665558	0.813900
H	-3.709246	-1.357048	-0.358167
H	-3.993025	-0.838002	-2.007600
H	-3.671111	1.499074	-1.172407
H	5.695728	-0.765455	2.898437
H	4.033751	-1.280201	3.160876
H	4.417447	0.442729	3.009823
H	5.135325	1.366654	0.703519
H	5.223619	0.275649	-0.687478
H	6.402482	0.144862	0.609817
H	-6.005048	0.474837	-1.214054
H	-6.140703	-1.250383	-0.890665
H	-5.727821	-0.140879	0.419495
H	0.811146	0.176575	0.559194
H	1.484954	-1.910195	-2.561252
H	0.281244	-0.900138	-3.367373
H	-0.223544	-2.357893	-2.527947
H	-1.821965	1.220197	2.604266
H	-3.301819	0.258127	2.376470
H	-1.868031	-0.474174	3.125273

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.922676
P2	N7	1.632148
P2	O5	1.603656
P2	O3	1.641603
O3	C10	1.360368
O4	C15	1.331947
O4	C8	1.445431
O5	C17	1.430821
O6	C15	1.214192
N7	H21	1.011204
N7	C9	1.460574
C8	C11	1.513065
C8	H18	1.091940
C8	C12	1.515250
C9	H20	1.092416
C9	C13	1.513906
C9	H19	1.089476
C10	C16	1.485290
C10	C14	1.343828
C11	H24	1.091178
C11	H23	1.090432
C11	H22	1.089871
C12	H27	1.090301
C12	H26	1.089693
C12	H25	1.091195
C13	H30	1.090141
C13	H29	1.090073
C13	H28	1.091246
C14	H31	1.080791
C14	C15	1.462848
C16	H32	1.081943
C16	H33	1.091902
C16	H34	1.091775
C17	H35	1.090500
C17	H36	1.090159
C17	H37	1.086860

Solvation input


CPCM Dielectric	-0.03065344Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1488.52398349	Eh
Nuclear Repulsion	1591.90258260	Eh
Electronic Energy	-3080.42656609	Eh
One Electron Energy	-5209.60890333	Eh
Two Electron Energy	2129.18233724	Eh
Potential Energy	-2972.27152394	Eh
Kinetic Energy	1483.74754045	Eh
Virial Ratio	2.00321918
Dispersion correction	-0.015958079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.05941	-5.18606	-2.12665
y	-7.60833	6.78296	-0.82537
z	5.78146	-5.09265	0.68881
μ [Debye]			6.05692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52398349	Eh
Final Single Point Energy	-1488.53994157
CPCM Dielectric	-0.03065344	Eh
Nuclear Repulsion	1591.9025826	Eh
Dispersion correction	-0.015958079	Eh

Report data

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