pyrazophos_CONF259_water

Title:	pyrazophos_CONF259_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397642
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_CONF259_water
S	3.527777	-0.181226	2.513216
P	3.372966	0.073316	0.624658
O	2.020276	0.811836	0.094680
O	3.324886	-1.227246	-0.292060
O	4.470524	1.053994	0.048453
O	-4.887700	1.045800	-1.599284
O	-5.920977	-0.398916	-0.245406
N	-1.273896	0.283001	-0.158085
N	-2.029044	-1.634265	1.011247
N	-0.166260	0.980428	-0.432761
C	-1.033534	-0.824231	0.633156
C	-3.543137	-0.231488	-0.203185
C	-2.505770	0.579642	-0.579651
C	-3.252073	-1.368775	0.626216
C	0.775479	0.306761	0.191819
C	0.324602	-0.829099	0.876472
C	-4.302681	-2.321858	1.090590
C	-4.907568	0.111212	-0.662490
C	4.041936	-2.437386	0.035036
C	4.603870	1.400331	-1.356425
C	-6.134050	1.546490	-2.116789
C	5.532109	-2.283277	-0.134148
C	4.133422	2.811329	-1.597620
C	-6.755622	2.579458	-1.207048
H	-2.601195	1.462652	-1.193776
H	0.879153	-1.538861	1.465756
H	-4.867732	-2.738902	0.257976
H	-3.830238	-3.137340	1.632174
H	-5.015253	-1.835802	1.755980
H	3.645146	-3.183727	-0.650148
H	3.785827	-2.740038	1.051767
H	4.064887	0.689499	-1.983845
H	5.664851	1.296610	-1.576836
H	-5.866067	1.991503	-3.073208
H	-6.816633	0.719211	-2.313576
H	5.961460	-1.595980	0.595551
H	5.786401	-1.935941	-1.135678
H	6.004751	-3.254626	0.013979
H	4.346244	3.080412	-2.632570
H	4.655957	3.520750	-0.956231
H	3.061092	2.918908	-1.439614
H	-7.646754	2.979705	-1.691062
H	-7.058902	2.162051	-0.247905
H	-6.074623	3.410872	-1.026226

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	1.911912
P2	O5	1.580625
P2	O3	1.629742
P2	O4	1.591900
O3	C15	1.346869
O4	C19	1.444158
O5	C20	1.453070
O6	C21	1.439406
O6	C18	1.323417
O7	C18	1.208796
N8	C13	1.335375
N8	C11	1.381955
N8	N10	1.337426
N9	C14	1.309402
N9	C11	1.337964
N10	C15	1.315599
C11	C16	1.379768
C12	C13	1.369594
C12	C14	1.437375
C12	C18	1.479891
C13	H25	1.079797
C14	C17	1.492577
C15	C16	1.400792
C16	H26	1.076357
C17	H28	1.086980
C17	H29	1.089382
C17	H27	1.089245
C19	H31	1.091298
C19	C22	1.507643
C19	H30	1.088092
C20	C23	1.506789
C20	H33	1.088586
C20	H32	1.090615
C21	C24	1.510299
C21	H34	1.088388
C21	H35	1.090429
C22	H37	1.090123
C22	H38	1.090344
C22	H36	1.090495
C23	H39	1.090330
C23	H41	1.089234
C23	H40	1.089817
C24	H44	1.089819
C24	H43	1.089111
C24	H42	1.090222

Solvation input


CPCM Dielectric	-0.03716701Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.70620210	Eh
Nuclear Repulsion	2445.73098018	Eh
Electronic Energy	-4271.43718228	Eh
One Electron Energy	-7367.92063288	Eh
Two Electron Energy	3096.48345060	Eh
Potential Energy	-3645.40419096	Eh
Kinetic Energy	1819.69798886	Eh
Virial Ratio	2.00330176
Dispersion correction	-0.020189245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.69976	4.54557	-0.15420
y	1.96333	-1.91482	0.04851
z	-13.36563	10.42557	-2.94006
μ [Debye]			7.48434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7062021	Eh
Final Single Point Energy	-1825.72639135
CPCM Dielectric	-0.03716701	Eh
Nuclear Repulsion	2445.73098018	Eh
Dispersion correction	-0.020189245	Eh

Report data

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