Propetamphos_CONF39_water

Title:	Propetamphos_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394549
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_CONF39_water
S	-1.632909	-0.244972	2.432718
P	-2.155958	-0.051663	0.593421
O	-1.387396	-1.052183	-0.465283
O	2.889779	0.558194	0.289022
O	-3.644531	-0.504662	0.219081
O	2.914385	-1.242825	-1.039170
N	-2.001945	1.446393	-0.024040
C	4.328304	0.682809	0.253988
C	-2.248579	1.832593	-1.409062
C	-0.059443	-1.182855	-0.715383
C	4.715714	1.433297	1.509855
C	4.758323	1.407420	-1.006325
C	-1.136646	2.716066	-1.936623
C	0.851245	-0.349632	-0.183842
C	2.297875	-0.427313	-0.383989
C	0.158287	-2.337798	-1.624997
C	-4.125435	-1.816092	0.526554
H	4.771728	-0.314942	0.279845
H	-3.209496	2.345786	-1.486344
H	-2.327639	0.933559	-2.019430
H	-1.852657	2.195901	0.636099
H	4.387600	0.908799	2.407643
H	4.295147	2.439959	1.521547
H	5.800369	1.523926	1.558031
H	4.480461	0.865891	-1.909951
H	5.842967	1.516647	-1.009789
H	4.321349	2.406177	-1.052289
H	-1.345540	3.008406	-2.965415
H	-1.042624	3.627726	-1.345098
H	-0.178617	2.196477	-1.917378
H	0.528939	0.453002	0.464196
H	1.190122	-2.440042	-1.933680
H	-0.464573	-2.228191	-2.514191
H	-0.150683	-3.259691	-1.127738
H	-5.201435	-1.800202	0.377372
H	-3.684789	-2.561211	-0.134715
H	-3.914285	-2.081805	1.562984

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	1.921968
P2	O3	1.646992
P2	O5	1.600371
P2	N7	1.627621
O3	C10	1.357602
O4	C8	1.444337
O4	C15	1.332110
O5	C17	1.430265
O6	C15	1.214251
N7	C9	1.458857
N7	H21	1.009868
C8	C11	1.513447
C8	C12	1.516036
C8	H18	1.092154
C9	H20	1.089524
C9	C13	1.515005
C9	H19	1.092109
C10	C16	1.486169
C10	C14	1.343930
C11	H22	1.090312
C11	H24	1.089500
C11	H23	1.091046
C12	H26	1.090135
C12	H27	1.091135
C12	H25	1.089496
C13	H30	1.090029
C13	H28	1.089730
C13	H29	1.090810
C14	C15	1.462474
C14	H31	1.080766
C16	H34	1.092069
C16	H32	1.081861
C16	H33	1.091162
C17	H35	1.086409
C17	H37	1.090585
C17	H36	1.089334

Solvation input


CPCM Dielectric	-0.02991198Eh
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	-1488.52354107	Eh
Nuclear Repulsion	1614.03228112	Eh
Electronic Energy	-3102.55582220	Eh
One Electron Energy	-5253.57758350	Eh
Two Electron Energy	2151.02176130	Eh
Potential Energy	-2972.27872857	Eh
Kinetic Energy	1483.75518749	Eh
Virial Ratio	2.00321371
Dispersion correction	-0.016849498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.96551	-14.85642	-0.89091
y	8.63516	-7.57085	1.06431
z	-11.18606	9.84981	-1.33625
μ [Debye]			4.89719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52354107	Eh
Final Single Point Energy	-1488.54039057
CPCM Dielectric	-0.02991198	Eh
Nuclear Repulsion	1614.03228112	Eh
Dispersion correction	-0.016849498	Eh

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