Propetamphos_CONF1_water

Title:	Propetamphos_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394695
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_CONF1_water
S	-1.592396	0.484112	1.886732
P	-2.021547	-0.031544	0.084092
O	-1.196234	-1.332020	-0.487773
O	3.025966	0.528702	-0.095939
O	-3.499451	-0.603715	-0.148172
O	3.135753	-1.679959	-0.445054
N	-1.798303	1.113233	-1.068731
C	4.461772	0.654949	0.001162
C	-2.002002	2.537195	-0.819243
C	0.148962	-1.540876	-0.512718
C	4.919176	0.304573	1.403424
C	4.782963	2.087140	-0.366810
C	-3.459437	2.948320	-0.733395
C	1.023019	-0.539292	-0.321024
C	2.479804	-0.668552	-0.302292
C	0.424742	-2.975917	-0.779744
C	-4.047960	-1.633108	0.680886
H	4.928481	-0.017438	-0.721944
H	-1.503556	3.073141	-1.626181
H	-1.476839	2.799427	0.098543
H	-2.001651	0.820711	-2.018404
H	4.453415	0.959039	2.141869
H	5.999143	0.433666	1.476651
H	4.693333	-0.728720	1.665539
H	5.860848	2.240122	-0.324476
H	4.318124	2.791704	0.324761
H	4.453595	2.324721	-1.378604
H	-4.001057	2.675958	-1.640039
H	-3.956595	2.476582	0.115273
H	-3.540468	4.028380	-0.607551
H	0.658255	0.464214	-0.154493
H	-0.104191	-3.292104	-1.680442
H	0.046688	-3.583376	0.045143
H	1.479686	-3.181389	-0.906077
H	-3.637977	-2.606862	0.412948
H	-3.856086	-1.436942	1.736105
H	-5.121366	-1.637276	0.509921

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	1.923430
P2	O3	1.642988
P2	O5	1.601726
P2	N7	1.639925
O3	C10	1.361542
O4	C8	1.444613
O4	C15	1.332025
O5	C17	1.431031
O6	C15	1.213917
N7	H21	1.014297
N7	C9	1.459933
C8	C12	1.513188
C8	C11	1.516021
C8	H18	1.092156
C9	C13	1.516743
C9	H19	1.089420
C9	H20	1.089446
C10	C16	1.485497
C10	C14	1.343091
C11	H23	1.090117
C11	H24	1.089681
C11	H22	1.091128
C12	H25	1.089510
C12	H27	1.090255
C12	H26	1.091218
C13	H30	1.090382
C13	H29	1.090844
C13	H28	1.090659
C14	C15	1.462628
C14	H31	1.080652
C16	H33	1.091957
C16	H34	1.082167
C16	H32	1.091330
C17	H35	1.089988
C17	H36	1.090314
C17	H37	1.086944

Solvation input


CPCM Dielectric	-0.02988241Eh
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	-1488.52165389	Eh
Nuclear Repulsion	1604.77750160	Eh
Electronic Energy	-3093.29915549	Eh
One Electron Energy	-5235.36882951	Eh
Two Electron Energy	2142.06967402	Eh
Potential Energy	-2972.26940513	Eh
Kinetic Energy	1483.74775124	Eh
Virial Ratio	2.00321746
Dispersion correction	-0.016179831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.25729	-10.34992	-1.09263
y	7.82184	-7.25681	0.56504
z	-2.89246	1.41912	-1.47334
μ [Debye]			4.87855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52165389	Eh
Final Single Point Energy	-1488.53783372
CPCM Dielectric	-0.02988241	Eh
Nuclear Repulsion	1604.7775016	Eh
Dispersion correction	-0.016179831	Eh

Report data

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