Propetamphos_CONF68_water

Title:	Propetamphos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394496
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_CONF68_water
S	-1.162447	2.084922	0.058660
P	-1.853408	0.292466	-0.042783
O	-1.048902	-0.690864	-1.086269
O	3.140367	-0.400688	0.878208
O	-1.727603	-0.632785	1.259534
O	3.245887	-1.363381	-1.139229
N	-3.417700	0.172708	-0.500186
C	4.568610	-0.498232	1.077643
C	-4.091341	1.082620	-1.420475
C	0.283645	-0.951783	-1.187515
C	4.783993	-0.478358	2.575638
C	5.272188	0.648484	0.379921
C	-5.539898	1.280315	-1.027055
C	1.152587	-0.613474	-0.220360
C	2.596169	-0.848830	-0.251936
C	0.553867	-1.640122	-2.475839
C	-2.216215	-0.171702	2.523037
H	4.919902	-1.451014	0.675550
H	-4.025636	0.707298	-2.444383
H	-3.565293	2.035907	-1.397103
H	-3.832505	-0.751297	-0.438648
H	4.274434	-1.308830	3.065070
H	4.433732	0.454861	3.019443
H	5.848369	-0.570949	2.791100
H	4.933569	1.610850	0.766783
H	5.116708	0.634676	-0.698460
H	6.345748	0.577285	0.556781
H	-6.029592	1.950460	-1.733698
H	-6.087332	0.336652	-1.032627
H	-5.623113	1.717432	-0.031965
H	0.800948	-0.115311	0.671883
H	1.590761	-1.927311	-2.588525
H	0.280732	-0.984917	-3.305604
H	-0.067947	-2.533660	-2.554964
H	-1.817644	-0.843785	3.278082
H	-1.875754	0.842748	2.733501
H	-3.304653	-0.201379	2.552872

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	1.923699
P2	O5	1.602481
P2	O3	1.644090
P2	N7	1.634188
O3	C10	1.361621
O4	C8	1.445395
O4	C15	1.331994
O5	C17	1.431006
O6	C15	1.214160
N7	H21	1.014709
N7	C9	1.458994
C8	C11	1.513530
C8	C12	1.515518
C8	H18	1.092190
C9	C13	1.513995
C9	H19	1.092507
C9	H20	1.089050
C10	C16	1.485466
C10	C14	1.343466
C11	H23	1.091120
C11	H22	1.090357
C11	H24	1.089905
C12	H25	1.091088
C12	H27	1.090358
C12	H26	1.089619
C13	H29	1.090970
C13	H30	1.090046
C13	H28	1.090064
C14	C15	1.462983
C14	H31	1.080701
C16	H33	1.091974
C16	H32	1.081816
C16	H34	1.091478
C17	H35	1.086576
C17	H37	1.089251
C17	H36	1.090558

Solvation input


CPCM Dielectric	-0.03096060Eh
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	-1488.52193796	Eh
Nuclear Repulsion	1587.52218753	Eh
Electronic Energy	-3076.04412549	Eh
One Electron Energy	-5201.01116059	Eh
Two Electron Energy	2124.96703510	Eh
Potential Energy	-2972.26307404	Eh
Kinetic Energy	1483.74113609	Eh
Virial Ratio	2.00322213
Dispersion correction	-0.015474511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.51566	-5.61120	-2.09553
y	-0.37501	-0.46363	-0.83864
z	3.94866	-3.17008	0.77858
μ [Debye]			6.06887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52193796	Eh
Final Single Point Energy	-1488.53741247
CPCM Dielectric	-0.0309606	Eh
Nuclear Repulsion	1587.52218753	Eh
Dispersion correction	-0.015474511	Eh

Report data

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