Propetamphos_CONF140_water

Title:	Propetamphos_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394666
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_CONF140_water
S	-1.992725	0.751622	1.826113
P	-2.101110	0.000466	0.060548
O	-0.920677	-1.079114	-0.314303
O	3.219980	-0.414541	0.182567
O	-3.352838	-0.961252	-0.218187
O	2.814927	1.751229	-0.204913
N	-2.080721	1.072269	-1.180457
C	4.647992	-0.190874	0.274050
C	-2.676440	2.402819	-1.078319
C	0.430521	-0.931759	-0.227759
C	5.261215	-0.142294	-1.110989
C	5.199454	-1.324511	1.110023
C	-4.192906	2.402998	-1.072915
C	0.997888	0.284885	-0.171708
C	2.418895	0.607916	-0.073038
C	1.095930	-2.267746	-0.224699
C	-3.663503	-2.054308	0.652679
H	4.821803	0.754624	0.791647
H	-2.299136	2.979549	-1.921995
H	-2.290545	2.879550	-0.177986
H	-2.129176	0.663559	-2.107683
H	4.855300	0.668075	-1.715519
H	5.107456	-1.082552	-1.642891
H	6.335748	0.020874	-1.024237
H	6.273098	-1.188739	1.238024
H	5.039176	-2.292226	0.632095
H	4.748859	-1.347554	2.102466
H	-4.570461	3.425888	-1.067733
H	-4.591393	1.902816	-1.956441
H	-4.587369	1.898938	-0.189430
H	0.376755	1.167626	-0.232214
H	1.953576	-2.297186	-0.891249
H	0.393361	-3.037090	-0.538252
H	1.444006	-2.524562	0.776899
H	-2.978926	-2.887210	0.492389
H	-3.625529	-1.750543	1.699344
H	-4.674659	-2.372555	0.412640

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	1.921771
P2	N7	1.639900
P2	O3	1.642994
P2	O5	1.602940
O3	C10	1.361962
O4	C8	1.448314
O4	C15	1.323816
O5	C17	1.431674
O6	C15	1.217127
N7	C9	1.461395
N7	H21	1.014465
C8	H18	1.091826
C8	C11	1.515498
C8	C12	1.512645
C9	H19	1.089387
C9	C13	1.516476
C9	H20	1.089397
C10	C16	1.492528
C10	C14	1.343603
C11	H24	1.090308
C11	H22	1.089459
C11	H23	1.091168
C12	H26	1.091135
C12	H25	1.089738
C12	H27	1.090188
C13	H28	1.090357
C13	H29	1.090684
C13	H30	1.090974
C14	C15	1.460598
C14	H31	1.081064
C16	H33	1.088030
C16	H32	1.086606
C16	H34	1.091013
C17	H37	1.086893
C17	H35	1.089984
C17	H36	1.090515

Solvation input


CPCM Dielectric	-0.03350403Eh
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	-1488.51889695	Eh
Nuclear Repulsion	1604.67203143	Eh
Electronic Energy	-3093.19092839	Eh
One Electron Energy	-5234.98578919	Eh
Two Electron Energy	2141.79486080	Eh
Potential Energy	-2972.25993506	Eh
Kinetic Energy	1483.74103811	Eh
Virial Ratio	2.00322014
Dispersion correction	-0.016944738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.33466	-11.76250	-0.42784
y	-4.73558	2.59532	-2.14026
z	-5.53001	4.05139	-1.47862
μ [Debye]			6.70094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51889695	Eh
Final Single Point Energy	-1488.53584169
CPCM Dielectric	-0.03350403	Eh
Nuclear Repulsion	1604.67203143	Eh
Dispersion correction	-0.016944738	Eh

Report data

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