pyrazophos_CONF5_octanol

Title:	pyrazophos_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397669
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_CONF5_octanol
S	2.775002	2.272740	0.713269
P	3.217413	0.474268	0.224993
O	2.351619	-0.716182	0.939295
O	4.673662	-0.034293	0.604700
O	3.093371	0.038181	-1.293088
O	-4.134143	0.646964	-1.829993
O	-5.572673	-0.478134	-0.546562
N	-0.933442	-0.579768	0.175165
N	-2.186945	-2.144427	1.432945
N	0.313258	-0.136290	-0.013338
C	-1.013203	-1.580348	1.128740
C	-3.233323	-0.694590	-0.160216
C	-2.018706	-0.137682	-0.463150
C	-3.273854	-1.738331	0.828945
C	1.021457	-0.857662	0.828346
C	0.276758	-1.775643	1.577653
C	-4.533820	-2.435303	1.226021
C	-4.441388	-0.182558	-0.844517
C	5.409290	0.451294	1.745708
C	3.244600	0.959257	-2.395279
C	-5.197951	1.289185	-2.553866
C	4.853988	-0.047906	3.056605
C	1.900244	1.340111	-2.958681
C	-5.745746	2.489527	-1.818058
H	-1.860001	0.650066	-1.185163
H	0.624077	-2.471406	2.322173
H	-4.290706	-3.228434	1.929399
H	-5.237724	-1.754452	1.704026
H	-5.041712	-2.874884	0.368176
H	5.434551	1.542366	1.719019
H	6.424058	0.088338	1.590236
H	3.848462	0.432506	-3.133369
H	3.802363	1.843091	-2.080142
H	-4.738022	1.593072	-3.492824
H	-5.983009	0.568049	-2.785301
H	3.866685	0.363111	3.270179
H	5.519094	0.268239	3.861317
H	4.794572	-1.136167	3.081860
H	2.049803	1.973136	-3.834473
H	1.305987	1.900342	-2.237563
H	1.334221	0.462897	-3.273404
H	-6.236357	2.218639	-0.883788
H	-4.961702	3.216187	-1.602270
H	-6.487242	2.980499	-2.450046

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	1.915370
P2	O5	1.584338
P2	O4	1.588544
P2	O3	1.636153
O3	C15	1.342258
O4	C19	1.441819
O5	C20	1.444326
O6	C18	1.324262
O6	C21	1.438099
O7	C18	1.206627
N8	N10	1.336588
N8	C11	1.384495
N8	C13	1.334423
N9	C11	1.337309
N9	C14	1.308091
N10	C15	1.315430
C11	C16	1.379733
C12	C18	1.479819
C12	C14	1.438568
C12	C13	1.370113
C13	H25	1.080295
C14	C17	1.493638
C15	C16	1.399545
C16	H26	1.076581
C17	H27	1.087613
C17	H28	1.089737
C17	H29	1.089534
C19	H30	1.091691
C19	H31	1.088881
C19	C22	1.508646
C20	H32	1.089446
C20	H33	1.091592
C20	C23	1.506574
C21	C24	1.510733
C21	H34	1.088818
C21	H35	1.090832
C22	H37	1.090814
C22	H36	1.090558
C22	H38	1.090174
C23	H39	1.090917
C23	H40	1.089500
C23	H41	1.090384
C24	H43	1.090561
C24	H42	1.089468
C24	H44	1.090999

Solvation input


CPCM Dielectric	-0.02853883Eh
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	-1825.71253721	Eh
Nuclear Repulsion	2483.26066775	Eh
Electronic Energy	-4308.97320496	Eh
One Electron Energy	-7443.53487308	Eh
Two Electron Energy	3134.56166813	Eh
Potential Energy	-3645.42461937	Eh
Kinetic Energy	1819.71208217	Eh
Virial Ratio	2.00329747
Dispersion correction	-0.020076262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.28530	8.50631	0.22101
y	6.99166	-6.43226	0.55940
z	-6.98227	5.58906	-1.39322
μ [Debye]			3.85720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71253721	Eh
Final Single Point Energy	-1825.73261347
CPCM Dielectric	-0.02853883	Eh
Nuclear Repulsion	2483.26066775	Eh
Dispersion correction	-0.020076262	Eh

Report data

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