Propetamphos_CONF35_octanol

Title:	Propetamphos_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394785
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_CONF35_octanol
S	-1.573557	0.067529	2.422923
P	-2.136799	0.018303	0.585481
O	-1.374315	-1.099083	-0.350863
O	2.888770	0.678247	0.036526
O	-3.630806	-0.485690	0.309290
O	2.906078	-1.276194	-1.051640
N	-2.003292	1.422956	-0.230557
C	4.322299	0.818444	-0.047881
C	-2.338263	1.631403	-1.635464
C	-0.051311	-1.231535	-0.625966
C	4.985710	0.034788	1.067672
C	4.605377	2.302959	0.042516
C	-1.290386	2.480979	-2.326664
C	0.856036	-0.321619	-0.233733
C	2.298195	-0.398272	-0.478591
C	0.168774	-2.484546	-1.394479
C	-4.098157	-1.741903	0.804493
H	4.662394	0.444847	-1.016687
H	-3.322301	2.099046	-1.719265
H	-2.410847	0.662543	-2.129293
H	-1.894112	2.255190	0.331866
H	4.781421	-1.033651	0.998357
H	4.655346	0.386826	2.046569
H	6.067375	0.164305	1.013807
H	4.266722	2.720441	0.992429
H	4.124772	2.852704	-0.767849
H	5.679104	2.475852	-0.033438
H	-0.316804	1.989923	-2.322463
H	-1.575996	2.659945	-3.363957
H	-1.183352	3.453173	-1.842324
H	0.537886	0.550168	0.320843
H	-0.454843	-2.482956	-2.290909
H	-0.136516	-3.344043	-0.793361
H	1.201449	-2.618163	-1.690008
H	-3.809040	-1.892174	1.845916
H	-5.183561	-1.725286	0.738912
H	-3.718078	-2.566990	0.201378

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	1.922461
P2	O3	1.645197
P2	O5	1.600733
P2	N7	1.629967
O3	C10	1.357779
O4	C8	1.442839
O4	C15	1.331547
O5	C17	1.428886
O6	C15	1.211880
N7	H21	1.010373
N7	C9	1.459253
C8	H18	1.092623
C8	C12	1.513965
C8	C11	1.516143
C9	H20	1.089874
C9	H19	1.092723
C9	C13	1.515778
C10	C16	1.486300
C10	C14	1.343530
C11	H23	1.091472
C11	H24	1.090722
C11	H22	1.090000
C12	H25	1.091473
C12	H26	1.090822
C12	H27	1.090207
C13	H30	1.091422
C13	H29	1.090678
C13	H28	1.090420
C14	C15	1.464805
C14	H31	1.081104
C16	H33	1.092374
C16	H34	1.082409
C16	H32	1.092011
C17	H35	1.091207
C17	H36	1.087510
C17	H37	1.090402

Solvation input


CPCM Dielectric	-0.02488985Eh
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	-1488.53269447	Eh
Nuclear Repulsion	1612.31024010	Eh
Electronic Energy	-3100.84293457	Eh
One Electron Energy	-5250.10798869	Eh
Two Electron Energy	2149.26505413	Eh
Potential Energy	-2972.27376460	Eh
Kinetic Energy	1483.74107013	Eh
Virial Ratio	2.00322942
Dispersion correction	-0.016740996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.59299	-14.52730	-0.93431
y	6.06693	-5.24786	0.81907
z	-10.02124	8.67359	-1.34765
μ [Debye]			4.65917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53269447	Eh
Final Single Point Energy	-1488.54943546
CPCM Dielectric	-0.02488985	Eh
Nuclear Repulsion	1612.3102401	Eh
Dispersion correction	-0.016740996	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License