Propetamphos_CONF533_water

Title:	Propetamphos_CONF533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394518
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_CONF533_water
S	-3.172013	-0.463210	2.343687
P	-2.183904	-0.425656	0.694644
O	-0.910525	-1.443413	0.792681
O	3.178509	0.542443	0.267508
O	-2.888390	-1.086235	-0.591946
O	2.806878	-0.920318	-1.386530
N	-1.680780	1.060965	0.234076
C	4.452664	0.947259	-0.284377
C	-1.248728	1.485570	-1.095548
C	0.201501	-1.400365	-0.022447
C	5.265428	1.478423	0.875930
C	4.238453	1.988901	-1.365096
C	-0.124792	2.498263	-1.014693
C	1.186971	-0.575858	0.350876
C	2.448337	-0.369676	-0.366734
C	0.124730	-2.337984	-1.169824
C	-4.119720	-0.533639	-1.068431
H	4.952224	0.070938	-0.702822
H	-2.092238	1.919341	-1.638779
H	-0.923849	0.618022	-1.669041
H	-1.779963	1.794582	0.921674
H	6.255330	1.765532	0.522347
H	5.397273	0.724328	1.652161
H	4.801446	2.359584	1.321798
H	5.203777	2.301989	-1.763648
H	3.739499	2.872713	-0.964445
H	3.648506	1.606245	-2.197664
H	0.149326	2.826849	-2.017142
H	-0.429191	3.380794	-0.449634
H	0.764447	2.081902	-0.541191
H	1.048114	0.013279	1.247980
H	-0.223384	-3.312312	-0.823446
H	1.077942	-2.464357	-1.668358
H	-0.601562	-1.979816	-1.903332
H	-4.489869	-1.204888	-1.839076
H	-4.858197	-0.469398	-0.267906
H	-3.971474	0.456076	-1.501453

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	1.922788
P2	N7	1.635634
P2	O5	1.608720
P2	O3	1.633075
O3	C10	1.379452
O4	C8	1.446349
O4	C15	1.329427
O5	C17	1.431284
O6	C15	1.213154
N7	H21	1.010357
N7	C9	1.461115
C8	C11	1.512955
C8	C12	1.516199
C8	H18	1.092060
C9	C13	1.515030
C9	H20	1.089532
C9	H19	1.093054
C10	C14	1.338033
C10	C16	1.483744
C11	H22	1.089660
C11	H24	1.091111
C11	H23	1.090219
C12	H25	1.090284
C12	H26	1.091146
C12	H27	1.089786
C13	H28	1.089960
C13	H29	1.091243
C13	H30	1.090095
C14	H31	1.082201
C14	C15	1.465783
C16	H32	1.091089
C16	H34	1.092620
C16	H33	1.083106
C17	H35	1.086959
C17	H36	1.091016
C17	H37	1.090422

Solvation input


CPCM Dielectric	-0.03400113Eh
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	-1488.51978661	Eh
Nuclear Repulsion	1625.33312225	Eh
Electronic Energy	-3113.85290886	Eh
One Electron Energy	-5275.48689037	Eh
Two Electron Energy	2161.63398150	Eh
Potential Energy	-2972.24510273	Eh
Kinetic Energy	1483.72531612	Eh
Virial Ratio	2.00323137
Dispersion correction	-0.018857211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06003	-17.58631	0.47372
y	15.15027	-13.01974	2.13053
z	-14.66405	12.73298	-1.93107
μ [Debye]			7.40732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51978661	Eh
Final Single Point Energy	-1488.53864382
CPCM Dielectric	-0.03400113	Eh
Nuclear Repulsion	1625.33312225	Eh
Dispersion correction	-0.018857211	Eh

Report data

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