Propetamphos_CONF122_water

Title:	Propetamphos_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394681
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_CONF122_water
S	-2.452871	-0.243402	1.892607
P	-2.198273	-0.049594	-0.006732
O	-0.634665	0.113455	-0.469765
O	3.861068	0.473941	-0.016608
O	-2.589041	-1.300348	-0.930514
O	3.219794	-1.610576	0.481283
N	-2.961389	1.223332	-0.694038
C	5.260332	0.133685	0.124812
C	-3.226920	2.498536	-0.037782
C	0.458435	-0.618884	-0.095552
C	5.986597	1.429780	0.410896
C	5.764000	-0.540217	-1.136577
C	-4.559633	3.067499	-0.477099
C	1.609613	0.072857	-0.096598
C	2.941398	-0.473021	0.160627
C	0.244018	-2.060659	0.184983
C	-3.906468	-1.854028	-0.844952
H	5.376570	-0.538227	0.977925
H	-2.425000	3.209500	-0.247458
H	-3.229386	2.330458	1.037907
H	-2.912881	1.273070	-1.706498
H	5.898339	2.132879	-0.418835
H	7.046077	1.222985	0.560855
H	5.612086	1.909185	1.315653
H	5.243046	-1.473928	-1.346181
H	6.822737	-0.775236	-1.023669
H	5.658384	0.116564	-2.001491
H	-4.585868	3.235633	-1.554511
H	-5.379671	2.398816	-0.215945
H	-4.735702	4.026357	0.010787
H	1.563755	1.126086	-0.344397
H	-0.163136	-2.559433	-0.695917
H	-0.469524	-2.194757	0.999929
H	1.166856	-2.553802	0.462189
H	-3.915767	-2.741811	-1.471177
H	-4.148345	-2.137972	0.179524
H	-4.652453	-1.148603	-1.209986

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	1.926102
P2	N7	1.635566
P2	O3	1.638858
P2	O5	1.603265
O3	C10	1.367927
O4	C8	1.446967
O4	C15	1.331894
O5	C17	1.431606
O6	C15	1.214231
N7	H21	1.014841
N7	C9	1.458535
C8	C11	1.512999
C8	C12	1.516221
C8	H18	1.092144
C9	H20	1.088744
C9	C13	1.514213
C9	H19	1.092021
C10	C14	1.343025
C10	C16	1.484382
C11	H23	1.089839
C11	H24	1.090263
C11	H22	1.091142
C12	H26	1.090370
C12	H25	1.089561
C12	H27	1.091143
C13	H29	1.089863
C13	H28	1.090768
C13	H30	1.090157
C14	H31	1.082958
C14	C15	1.462121
C16	H32	1.091116
C16	H34	1.082434
C16	H33	1.091449
C17	H37	1.089664
C17	H35	1.086463
C17	H36	1.090266

Solvation input


CPCM Dielectric	-0.02961332Eh
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	-1488.52074860	Eh
Nuclear Repulsion	1559.26321080	Eh
Electronic Energy	-3047.78395940	Eh
One Electron Energy	-5144.23603918	Eh
Two Electron Energy	2096.45207978	Eh
Potential Energy	-2972.26011347	Eh
Kinetic Energy	1483.73936487	Eh
Virial Ratio	2.00322252
Dispersion correction	-0.015412974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.83686	-9.92948	-1.09261
y	6.62182	-5.50767	1.11414
z	-6.81041	4.76937	-2.04103
μ [Debye]			6.53046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5207486	Eh
Final Single Point Energy	-1488.53616158
CPCM Dielectric	-0.02961332	Eh
Nuclear Repulsion	1559.2632108	Eh
Dispersion correction	-0.015412974	Eh

Report data

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