Propetamphos_CONF141_water

Title:	Propetamphos_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394665
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_CONF141_water
S	-2.779692	-1.138500	1.959477
P	-2.271183	-0.058932	0.447544
O	-0.684299	0.309569	0.304857
O	3.829140	0.539851	0.073095
O	-2.468632	-0.711806	-1.007963
O	3.167294	-1.573079	-0.253736
N	-2.931614	1.432553	0.458682
C	5.221371	0.189509	-0.094214
C	-2.848719	2.407769	-0.621623
C	0.406178	-0.490266	0.134913
C	6.015403	1.261309	0.619805
C	5.567274	0.105025	-1.568045
C	-4.117160	2.490305	-1.448021
C	1.573541	0.176635	0.146338
C	2.899551	-0.408821	-0.033420
C	0.189102	-1.948815	-0.044446
C	-3.687008	-1.386679	-1.330007
H	5.404247	-0.773628	0.387056
H	-1.999426	2.160489	-1.257521
H	-2.623328	3.380631	-0.182764
H	-3.609701	1.616958	1.183776
H	7.077471	1.026739	0.555946
H	5.752626	1.319603	1.676360
H	5.862535	2.242747	0.168356
H	5.385500	1.057708	-2.068011
H	5.000696	-0.669757	-2.083300
H	6.625172	-0.133771	-1.679063
H	-4.025297	3.274008	-2.200621
H	-4.319586	1.550856	-1.962810
H	-4.978633	2.728770	-0.822933
H	1.541663	1.248988	0.294779
H	1.118338	-2.496854	0.042328
H	-0.233909	-2.155479	-1.028587
H	-0.506117	-2.333865	0.701752
H	-4.537222	-0.704461	-1.310754
H	-3.569912	-1.780292	-2.336195
H	-3.871147	-2.211178	-0.641281

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	1.926133
P2	N7	1.631202
P2	O3	1.635345
P2	O5	1.607399
O3	C10	1.362996
O4	C8	1.445351
O4	C15	1.332464
O5	C17	1.429547
O6	C15	1.214793
N7	C9	1.457730
N7	H21	1.009737
C8	C11	1.512966
C8	C12	1.516234
C8	H18	1.092107
C9	H20	1.090806
C9	H19	1.089409
C9	C13	1.516143
C10	C14	1.344479
C10	C16	1.485482
C11	H22	1.089536
C11	H23	1.090302
C11	H24	1.091052
C12	H27	1.090182
C12	H26	1.089397
C12	H25	1.091152
C13	H30	1.090750
C13	H28	1.090429
C13	H29	1.090206
C14	H31	1.083048
C14	C15	1.460607
C16	H33	1.090955
C16	H32	1.082292
C16	H34	1.090140
C17	H37	1.089977
C17	H36	1.086764
C17	H35	1.090255

Solvation input


CPCM Dielectric	-0.02987584Eh
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	-1488.52142720	Eh
Nuclear Repulsion	1568.50875963	Eh
Electronic Energy	-3057.03018683	Eh
One Electron Energy	-5162.49667701	Eh
Two Electron Energy	2105.46649017	Eh
Potential Energy	-2972.26666049	Eh
Kinetic Energy	1483.74523329	Eh
Virial Ratio	2.00321901
Dispersion correction	-0.016220291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72061	-11.92967	-1.20905
y	8.16107	-6.42425	1.73682
z	-12.59722	11.05634	-1.54088
μ [Debye]			6.65381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5214272	Eh
Final Single Point Energy	-1488.53764749
CPCM Dielectric	-0.02987584	Eh
Nuclear Repulsion	1568.50875963	Eh
Dispersion correction	-0.016220291	Eh

Report data

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