Propetamphos_CONF3_octanol

Title:	Propetamphos_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394807
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_CONF3_octanol
S	-1.369708	1.963828	0.645457
P	-1.969798	0.195268	0.189344
O	-1.158364	-0.531631	-1.039983
O	3.098671	-0.409062	0.798156
O	-1.785559	-0.960055	1.284003
O	3.147393	-0.975354	-1.364482
N	-3.541085	0.102210	-0.266991
C	4.535226	-0.487139	0.917035
C	-4.228975	1.159437	-1.001508
C	0.176467	-0.708952	-1.226875
C	4.819969	-0.708157	2.387238
C	5.177412	0.781750	0.390694
C	-3.844952	1.249289	-2.466678
C	1.070411	-0.511714	-0.244264
C	2.521693	-0.664960	-0.374087
C	0.421755	-1.141397	-2.627685
C	-2.251824	-0.757931	2.620377
H	4.893113	-1.347538	0.346311
H	-4.030731	2.106116	-0.499206
H	-5.297751	0.970584	-0.899408
H	-3.896029	-0.832082	-0.437965
H	4.466626	0.127036	2.994733
H	5.895100	-0.800976	2.542258
H	4.353355	-1.623595	2.753116
H	4.824896	1.657958	0.937765
H	4.981598	0.935042	-0.670237
H	6.259244	0.723163	0.517568
H	-2.796188	1.524823	-2.588995
H	-4.009252	0.301096	-2.980745
H	-4.445734	2.009358	-2.968295
H	0.736700	-0.203019	0.736679
H	0.084208	-0.365124	-3.318145
H	-0.162100	-2.038406	-2.844409
H	1.465179	-1.351297	-2.824427
H	-3.340574	-0.797772	2.664886
H	-1.838328	-1.562156	3.223843
H	-1.910071	0.197798	3.020597

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	1.922486
P2	O5	1.602184
P2	O3	1.642575
P2	N7	1.638855
O3	C10	1.359465
O4	C8	1.443578
O4	C15	1.331368
O5	C17	1.429739
O6	C15	1.211911
N7	H21	1.013962
N7	C9	1.459602
C8	C12	1.516416
C8	H18	1.092747
C8	C11	1.513745
C9	H19	1.089867
C9	H20	1.090125
C9	C13	1.517323
C10	C14	1.342968
C10	C16	1.486420
C11	H24	1.090698
C11	H23	1.090208
C11	H22	1.091535
C12	H27	1.090821
C12	H26	1.089686
C12	H25	1.091464
C13	H28	1.091232
C13	H30	1.090992
C13	H29	1.091022
C14	H31	1.081159
C14	C15	1.465114
C16	H32	1.092370
C16	H34	1.082358
C16	H33	1.092008
C17	H37	1.091050
C17	H36	1.087165
C17	H35	1.090388

Solvation input


CPCM Dielectric	-0.02551030Eh
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	-1488.53118202	Eh
Nuclear Repulsion	1601.89130130	Eh
Electronic Energy	-3090.42248332	Eh
One Electron Energy	-5229.67526317	Eh
Two Electron Energy	2139.25277985	Eh
Potential Energy	-2972.27332680	Eh
Kinetic Energy	1483.74214478	Eh
Virial Ratio	2.00322767
Dispersion correction	-0.016141549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33016	-9.15692	-1.82676
y	-0.78220	-0.24963	-1.03183
z	-0.33241	0.83539	0.50298
μ [Debye]			5.48388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53118202	Eh
Final Single Point Energy	-1488.54732357
CPCM Dielectric	-0.0255103	Eh
Nuclear Repulsion	1601.8913013	Eh
Dispersion correction	-0.016141549	Eh

Report data

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