pyrazophos_CONF249_octanol

Title:	pyrazophos_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397699
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF249_octanol
S	4.887946	0.864068	1.246135
P	3.325073	0.078052	0.475131
O	2.043297	0.191986	1.473394
O	3.335771	-1.484608	0.191987
O	2.801940	0.666397	-0.908441
O	-4.774780	1.466790	-0.299399
O	-5.627647	-0.506898	-0.897793
N	-1.188247	-0.018378	0.558306
N	-1.980253	-2.248242	0.460246
N	-0.093037	0.699450	0.815717
C	-0.987417	-1.381819	0.688173
C	-3.405433	-0.393082	-0.045755
C	-2.378765	0.476756	0.203915
C	-3.154636	-1.803086	0.098005
C	0.804676	-0.216102	1.111150
C	0.332992	-1.531430	1.059858
C	-4.200089	-2.843484	-0.137827
C	-4.717154	0.154452	-0.463431
C	4.524730	-2.190978	-0.217370
C	3.037308	2.026796	-1.329180
C	-5.969722	2.162307	-0.693391
C	4.940373	-1.864242	-1.630001
C	2.266342	3.043260	-0.523841
C	-6.011088	2.434019	-2.178835
H	-2.446108	1.552434	0.127884
H	0.861152	-2.446157	1.266612
H	-5.085076	-2.677893	0.476033
H	-4.526393	-2.855588	-1.177659
H	-3.786991	-3.820112	0.104257
H	4.263984	-3.243237	-0.120291
H	5.328873	-1.977720	0.490052
H	2.728439	2.045214	-2.373155
H	4.109659	2.229278	-1.293060
H	-6.850620	1.610708	-0.362464
H	-5.932774	3.095562	-0.134267
H	5.294871	-0.837623	-1.729859
H	4.125667	-2.024681	-2.336283
H	5.763200	-2.521208	-1.914002
H	1.195568	2.843014	-0.535838
H	2.429431	4.028587	-0.962604
H	2.602110	3.088658	0.513280
H	-6.074978	1.519683	-2.767968
H	-6.895395	3.032756	-2.402130
H	-5.137458	2.999023	-2.505497

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	1.911764
P2	O3	1.628637
P2	O5	1.591882
P2	O4	1.588141
O3	C15	1.353491
O4	C19	1.442274
O5	C20	1.443297
O6	C21	1.437658
O6	C18	1.323804
O7	C18	1.206255
N8	C13	1.337192
N8	C11	1.384258
N8	N10	1.334550
N9	C14	1.307118
N9	C11	1.337297
N10	C15	1.315829
C11	C16	1.379860
C12	C13	1.368576
C12	C14	1.439332
C12	C18	1.481506
C13	H25	1.080462
C14	C17	1.493659
C15	C16	1.398286
C16	H26	1.076302
C17	H28	1.089895
C17	H27	1.089700
C17	H29	1.087684
C19	H30	1.088422
C19	C22	1.508324
C19	H31	1.092049
C20	H33	1.091898
C20	H32	1.088863
C20	C23	1.508694
C21	H34	1.090759
C21	C24	1.510656
C21	H35	1.088554
C22	H36	1.090682
C22	H38	1.090553
C22	H37	1.090101
C23	H39	1.089403
C23	H41	1.091064
C23	H40	1.090862
C24	H44	1.090489
C24	H43	1.091030
C24	H42	1.089573

Solvation input


CPCM Dielectric	-0.02898259Eh
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	-1825.71142890	Eh
Nuclear Repulsion	2477.39767687	Eh
Electronic Energy	-4303.10910576	Eh
One Electron Energy	-7431.33737252	Eh
Two Electron Energy	3128.22826675	Eh
Potential Energy	-3645.42293956	Eh
Kinetic Energy	1819.71151067	Eh
Virial Ratio	2.00329718
Dispersion correction	-0.020566814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27672	9.11756	-1.15916
y	5.38315	-4.68440	0.69875
z	-17.32978	15.66065	-1.66913
μ [Debye]			5.46215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7114289	Eh
Final Single Point Energy	-1825.73199571
CPCM Dielectric	-0.02898259	Eh
Nuclear Repulsion	2477.39767687	Eh
Dispersion correction	-0.020566814	Eh

Report data

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