Propetamphos_CONF414_octanol

Title:	Propetamphos_CONF414_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394766
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_CONF414_octanol
S	-2.494613	-2.041271	-1.119005
P	-2.152105	-0.354622	-0.251532
O	-1.113132	-0.375893	1.001149
O	3.263112	0.710358	0.162129
O	-1.406170	0.736421	-1.160554
O	3.080473	-1.447447	0.725848
N	-3.488912	0.354628	0.385337
C	4.692174	0.607163	-0.016524
C	-3.501025	1.438051	1.372134
C	0.168988	-0.874814	0.958220
C	5.243191	2.004258	0.171186
C	5.002881	0.042889	-1.389581
C	-2.791490	2.698959	0.918870
C	1.144134	-0.036740	0.588234
C	2.571869	-0.369564	0.514023
C	0.245502	-2.283565	1.416626
C	-1.943912	1.081528	-2.436465
H	5.099834	-0.048702	0.756038
H	-3.089420	1.102597	2.328227
H	-4.552057	1.665498	1.547799
H	-4.272858	-0.278014	0.460450
H	6.328728	1.983114	0.076303
H	5.005686	2.399730	1.159473
H	4.855771	2.694309	-0.580468
H	6.083331	-0.004033	-1.529949
H	4.590735	0.676913	-2.176736
H	4.612708	-0.966381	-1.519778
H	-3.173669	3.050244	-0.040091
H	-2.961478	3.486067	1.653968
H	-1.713467	2.568260	0.835411
H	0.879330	0.979196	0.325107
H	-0.268249	-2.932249	0.703037
H	-0.275299	-2.386261	2.370650
H	1.264069	-2.632200	1.534205
H	-1.269803	1.813747	-2.873874
H	-1.998424	0.210531	-3.090482
H	-2.937344	1.522143	-2.343981

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	1.927331
P2	O3	1.627614
P2	N7	1.641856
P2	O5	1.604093
O3	C10	1.376444
O4	C8	1.443878
O4	C15	1.329616
O5	C17	1.426960
O6	C15	1.210529
N7	H21	1.010173
N7	C9	1.465510
C8	C12	1.516651
C8	C11	1.513516
C8	H18	1.092336
C9	H19	1.093646
C9	C13	1.516172
C9	H20	1.089614
C10	C16	1.483432
C10	C14	1.337971
C11	H23	1.090650
C11	H24	1.091443
C11	H22	1.089881
C12	H26	1.091542
C12	H27	1.089868
C12	H25	1.090540
C13	H29	1.090323
C13	H30	1.089119
C13	H28	1.090444
C14	C15	1.467892
C14	H31	1.082351
C16	H32	1.092676
C16	H34	1.082982
C16	H33	1.091761
C17	H36	1.090571
C17	H37	1.090689
C17	H35	1.087150

Solvation input


CPCM Dielectric	-0.02363667Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52855216	Eh
Nuclear Repulsion	1603.78011942	Eh
Electronic Energy	-3092.30867158	Eh
One Electron Energy	-5233.20338360	Eh
Two Electron Energy	2140.89471202	Eh
Potential Energy	-2972.27481866	Eh
Kinetic Energy	1483.74626650	Eh
Virial Ratio	2.00322312
Dispersion correction	-0.016786449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97078	-13.70949	-0.73871
y	15.03744	-12.68329	2.35416
z	0.00727	0.34196	0.34922
μ [Debye]			6.33397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52855216	Eh
Final Single Point Energy	-1488.54533861
CPCM Dielectric	-0.02363667	Eh
Nuclear Repulsion	1603.78011942	Eh
Dispersion correction	-0.016786449	Eh

Report data

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