Propetamphos_CONF119_water

Title:	Propetamphos_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394685
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_CONF119_water
S	-2.401759	0.002351	1.960762
P	-2.215929	-0.025824	0.043809
O	-0.668418	0.077907	-0.490041
O	3.849604	0.351551	-0.368851
O	-2.637059	-1.369116	-0.721690
O	3.212210	-1.684401	0.305248
N	-2.992933	1.172165	-0.752846
C	5.250587	0.030244	-0.219016
C	-3.210052	2.521090	-0.244324
C	0.427749	-0.651965	-0.125040
C	5.674282	0.213851	1.225275
C	5.996669	0.950755	-1.160051
C	-4.543232	3.066045	-0.712610
C	1.595758	-0.012891	-0.302970
C	2.930250	-0.567014	-0.077161
C	0.201767	-2.039869	0.352953
C	-3.918774	-1.960693	-0.492187
H	5.412723	-1.005522	-0.525241
H	-2.399908	3.184266	-0.556755
H	-3.184512	2.480038	0.843838
H	-3.024458	1.087259	-1.763041
H	6.734514	-0.019376	1.325595
H	5.128798	-0.443275	1.902135
H	5.526092	1.245186	1.549321
H	7.064467	0.741156	-1.102500
H	5.847472	1.999325	-0.897772
H	5.685885	0.803537	-2.194721
H	-5.368912	2.452906	-0.351110
H	-4.685188	4.080674	-0.340515
H	-4.597131	3.102905	-1.801841
H	1.562287	1.006414	-0.667208
H	-0.253010	-2.641850	-0.435156
H	-0.474233	-2.051641	1.209293
H	1.128809	-2.512460	0.650227
H	-4.120801	-2.067134	0.574180
H	-4.709806	-1.368730	-0.952426
H	-3.896561	-2.946243	-0.949941

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	1.926145
P2	O3	1.640288
P2	O5	1.602427
P2	N7	1.635106
O3	C10	1.366573
O4	C8	1.445144
O4	C15	1.331937
O5	C17	1.430185
O6	C15	1.214204
N7	H21	1.014247
N7	C9	1.457853
C8	C11	1.516313
C8	C12	1.513118
C8	H18	1.092187
C9	H20	1.089236
C9	C13	1.514476
C9	H19	1.092588
C10	C14	1.343250
C10	C16	1.485201
C11	H24	1.091154
C11	H23	1.089728
C11	H22	1.090207
C12	H25	1.089696
C12	H26	1.091123
C12	H27	1.090322
C13	H28	1.090123
C13	H30	1.091186
C13	H29	1.089990
C14	C15	1.462502
C14	H31	1.082946
C16	H32	1.091017
C16	H34	1.082183
C16	H33	1.091070
C17	H37	1.086895
C17	H36	1.089941
C17	H35	1.090543

Solvation input


CPCM Dielectric	-0.02952230Eh
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	-1488.52063825	Eh
Nuclear Repulsion	1558.48484285	Eh
Electronic Energy	-3047.00548111	Eh
One Electron Energy	-5142.66984172	Eh
Two Electron Energy	2095.66436062	Eh
Potential Energy	-2972.25604720	Eh
Kinetic Energy	1483.73540895	Eh
Virial Ratio	2.00322512
Dispersion correction	-0.015379382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.69398	-9.90891	-1.21492
y	6.70877	-5.82887	0.87990
z	-4.81353	2.84545	-1.96808
μ [Debye]			6.28991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52063825	Eh
Final Single Point Energy	-1488.53601764
CPCM Dielectric	-0.0295223	Eh
Nuclear Repulsion	1558.48484285	Eh
Dispersion correction	-0.015379382	Eh

Report data

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