Propetamphos_CONF74_octanol

Title:	Propetamphos_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394720
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_CONF74_octanol
S	-1.828802	2.142369	-0.001602
P	-2.001101	0.237293	0.216976
O	-1.042589	-0.652260	-0.762009
O	3.296883	-0.874685	0.722891
O	-1.534397	-0.367982	1.627515
O	3.188888	0.165435	-1.254805
N	-3.511528	-0.366831	-0.013154
C	4.732572	-0.736586	0.789188
C	-4.434745	0.162803	-1.011860
C	0.259404	-0.317962	-1.059584
C	5.222390	-1.851743	1.687025
C	5.096440	0.636659	1.318932
C	-4.083436	-0.202697	-2.442421
C	1.204443	-0.628918	-0.164844
C	2.642733	-0.386916	-0.326498
C	0.383284	0.300811	-2.401726
C	-2.061305	0.174713	2.839420
H	5.149113	-0.870757	-0.211819
H	-4.473756	1.245934	-0.896225
H	-5.426053	-0.212839	-0.757202
H	-3.605816	-1.362812	0.153676
H	4.945940	-2.831627	1.295666
H	4.825283	-1.758213	2.699397
H	6.310038	-1.817621	1.750510
H	6.180961	0.726284	1.390458
H	4.681328	0.796624	2.315685
H	4.744705	1.436025	0.666697
H	-4.858147	0.151517	-3.123965
H	-3.141035	0.251723	-2.751744
H	-3.997707	-1.283146	-2.567970
H	0.906542	-1.114080	0.755735
H	-0.089806	-0.341994	-3.147082
H	1.411748	0.475572	-2.692922
H	-0.152041	1.253396	-2.413796
H	-1.845850	1.240835	2.922082
H	-3.138858	0.019448	2.908073
H	-1.573630	-0.350509	3.657174

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	1.925299
P2	N7	1.642959
P2	O5	1.604304
P2	O3	1.633543
O3	C10	1.376769
O4	C15	1.329304
O4	C8	1.443838
O5	C17	1.428588
O6	C15	1.210426
N7	H21	1.014249
N7	C9	1.459539
C8	C11	1.513145
C8	H18	1.092485
C8	C12	1.516189
C9	H19	1.089984
C9	C13	1.517733
C9	H20	1.090252
C10	C16	1.483095
C10	C14	1.338040
C11	H24	1.090033
C11	H23	1.091485
C11	H22	1.090761
C12	H27	1.090006
C12	H25	1.090566
C12	H26	1.091523
C13	H28	1.090939
C13	H30	1.091092
C13	H29	1.091008
C14	C15	1.467438
C14	H31	1.082401
C16	H32	1.092048
C16	H33	1.083086
C16	H34	1.092766
C17	H35	1.090812
C17	H37	1.087385
C17	H36	1.090844

Solvation input


CPCM Dielectric	-0.02460947Eh
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	-1488.53041791	Eh
Nuclear Repulsion	1598.29691155	Eh
Electronic Energy	-3086.82732946	Eh
One Electron Energy	-5222.43563158	Eh
Two Electron Energy	2135.60830212	Eh
Potential Energy	-2972.28064145	Eh
Kinetic Energy	1483.75022354	Eh
Virial Ratio	2.00322170
Dispersion correction	-0.016463097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.84497	-9.09458	-1.24961
y	-4.67297	2.96004	-1.71293
z	1.35549	-0.41572	0.93976
μ [Debye]			5.89501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53041791	Eh
Final Single Point Energy	-1488.546881
CPCM Dielectric	-0.02460947	Eh
Nuclear Repulsion	1598.29691155	Eh
Dispersion correction	-0.016463097	Eh

Report data

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