Propetamphos_CONF311_water

Title:	Propetamphos_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394582
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_CONF311_water
S	-2.180082	0.421373	1.969890
P	-2.277494	-0.210433	0.155685
O	-1.018115	-1.161270	-0.317013
O	3.057783	-0.224483	0.124527
O	-3.437519	-1.271496	-0.154396
O	2.497289	1.937246	-0.007904
N	-2.415931	0.922729	-1.009810
C	4.474178	0.070929	0.166574
C	-2.791535	2.317655	-0.818979
C	0.314864	-0.897553	-0.279413
C	5.003615	0.291598	-1.236062
C	5.127712	-1.111263	0.847174
C	-1.835575	3.257251	-1.524453
C	0.785017	0.345163	-0.072661
C	2.182625	0.761970	0.007065
C	1.093628	-2.150734	-0.510991
C	-3.561347	-2.475345	0.609593
H	4.630780	0.966979	0.770496
H	-2.797112	2.522721	0.250263
H	-3.810783	2.477055	-1.176701
H	-2.400413	0.601008	-1.971408
H	4.530347	1.140891	-1.727984
H	4.856008	-0.594915	-1.854658
H	6.074077	0.493497	-1.191498
H	4.730068	-1.267900	1.850163
H	6.198112	-0.929544	0.940568
H	4.993091	-2.028724	0.272053
H	-0.821332	3.155022	-1.136984
H	-1.810984	3.068160	-2.598624
H	-2.152412	4.290197	-1.378047
H	0.097578	1.173381	0.032301
H	1.914755	-1.997016	-1.205629
H	0.444406	-2.924169	-0.916424
H	1.513835	-2.526633	0.422873
H	-3.524389	-2.270260	1.680199
H	-4.528385	-2.906324	0.364568
H	-2.777896	-3.186674	0.349914

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	1.923540
P2	N7	1.631441
P2	O3	1.647292
P2	O5	1.602393
O3	C10	1.359336
O4	C8	1.447484
O4	C15	1.323929
O5	C17	1.431176
O6	C15	1.216763
N7	C9	1.457159
N7	H21	1.014108
C8	H18	1.091857
C8	C11	1.515383
C8	C12	1.512581
C9	H19	1.088743
C9	C13	1.514726
C9	H20	1.091897
C10	C16	1.493507
C10	C14	1.344668
C11	H24	1.090247
C11	H22	1.089618
C11	H23	1.091034
C12	H27	1.091156
C12	H26	1.089725
C12	H25	1.090249
C13	H28	1.090537
C13	H29	1.090964
C13	H30	1.090320
C14	C15	1.460614
C14	H31	1.081450
C16	H32	1.086462
C16	H33	1.088148
C16	H34	1.090860
C17	H37	1.089595
C17	H35	1.090698
C17	H36	1.086712

Solvation input


CPCM Dielectric	-0.03345144Eh
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	-1488.51874266	Eh
Nuclear Repulsion	1610.34286204	Eh
Electronic Energy	-3098.86160470	Eh
One Electron Energy	-5246.21826719	Eh
Two Electron Energy	2147.35666248	Eh
Potential Energy	-2972.25264641	Eh
Kinetic Energy	1483.73390375	Eh
Virial Ratio	2.00322486
Dispersion correction	-0.017132356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.24707	-17.29117	-0.04410
y	-1.32702	-0.64373	-1.97075
z	-8.31061	6.51476	-1.79585
μ [Debye]			6.77802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51874266	Eh
Final Single Point Energy	-1488.53587502
CPCM Dielectric	-0.03345144	Eh
Nuclear Repulsion	1610.34286204	Eh
Dispersion correction	-0.017132356	Eh

Report data

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