Propetamphos_CONF73_water

Title:	Propetamphos_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394490
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_CONF73_water
S	-2.520998	-1.707925	0.240084
P	-2.051041	0.035041	-0.429630
O	-0.955238	0.844734	0.474295
O	3.427530	-0.074337	-0.517879
O	-1.288281	0.080199	-1.838078
O	2.941453	-0.738747	1.564554
N	-3.302586	1.088510	-0.590926
C	4.812759	-0.474158	-0.396621
C	-4.358727	1.195361	0.414473
C	0.206223	0.289873	0.969645
C	5.604358	0.599619	0.323375
C	5.308313	-0.703359	-1.807832
C	-3.924281	1.837552	1.719161
C	1.269881	0.258071	0.157755
C	2.603574	-0.238304	0.512532
C	0.072801	-0.119010	2.388314
C	-1.751744	-0.693514	-2.948208
H	4.862698	-1.411886	0.161163
H	-4.754243	0.196373	0.596045
H	-5.165438	1.771177	-0.037463
H	-3.045084	1.979812	-1.003071
H	5.252561	0.761746	1.341714
H	5.558789	1.547716	-0.214642
H	6.650782	0.299259	0.382135
H	6.346478	-1.032997	-1.778000
H	5.265330	0.211033	-2.401462
H	4.730255	-1.475727	-2.315705
H	-4.785626	1.972007	2.374282
H	-3.199136	1.221200	2.252182
H	-3.478354	2.818348	1.549129
H	1.163659	0.647400	-0.846285
H	1.007699	-0.446479	2.825048
H	-0.655305	-0.929858	2.466251
H	-0.315836	0.716331	2.973776
H	-1.895821	-1.737525	-2.668769
H	-2.685094	-0.292102	-3.342531
H	-0.983473	-0.633150	-3.714719

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	1.925437
P2	O3	1.635074
P2	O5	1.602363
P2	N7	1.643830
O3	C10	1.379215
O4	C8	1.446865
O4	C15	1.329487
O5	C17	1.430321
O6	C15	1.212995
N7	H21	1.015180
N7	C9	1.462080
C8	H18	1.092223
C8	C12	1.513150
C8	C11	1.515922
C9	H20	1.089308
C9	C13	1.517684
C9	H19	1.089669
C10	C14	1.338486
C10	C16	1.482433
C11	H22	1.089523
C11	H24	1.090262
C11	H23	1.091067
C12	H25	1.089650
C12	H27	1.090247
C12	H26	1.091035
C13	H30	1.090744
C13	H29	1.090796
C13	H28	1.090494
C14	H31	1.082107
C14	C15	1.466626
C16	H34	1.091604
C16	H32	1.082593
C16	H33	1.092560
C17	H37	1.086933
C17	H36	1.089846
C17	H35	1.090323

Solvation input


CPCM Dielectric	-0.02909410Eh
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	-1488.52126450	Eh
Nuclear Repulsion	1595.32140864	Eh
Electronic Energy	-3083.84267313	Eh
One Electron Energy	-5216.51276422	Eh
Two Electron Energy	2132.67009109	Eh
Potential Energy	-2972.26208140	Eh
Kinetic Energy	1483.74081691	Eh
Virial Ratio	2.00322189
Dispersion correction	-0.016443098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98539	-11.45616	-0.47077
y	6.26895	-4.42848	1.84047
z	-0.66736	-0.86025	-1.52761
μ [Debye]			6.19623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5212645	Eh
Final Single Point Energy	-1488.5377076
CPCM Dielectric	-0.0290941	Eh
Nuclear Repulsion	1595.32140864	Eh
Dispersion correction	-0.016443098	Eh

Report data

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