pyrazophos_CONF229_water

Title:	pyrazophos_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397652
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_CONF229_water
S	3.389163	1.552675	1.186026
P	3.430769	-0.014263	0.085625
O	2.080419	-0.312590	-0.778379
O	3.604054	-1.425115	0.788024
O	4.511939	-0.069600	-1.074313
O	-4.967831	0.418196	-1.593067
O	-5.888338	-0.049683	0.379176
N	-1.236678	-0.131646	-0.342952
N	-1.929752	-0.611410	1.871764
N	-0.141179	-0.025769	-1.103387
C	-0.953892	-0.462636	0.969208
C	-3.513943	-0.106582	0.147852
C	-2.495246	0.044227	-0.756121
C	-3.175032	-0.448146	1.503417
C	0.833847	-0.302240	-0.264051
C	0.417672	-0.582975	1.042802
C	-4.196359	-0.639861	2.574925
C	-4.907605	0.082401	-0.315607
C	4.558721	-1.630557	1.858784
C	4.979660	1.108556	-1.771215
C	-6.267046	0.624139	-2.179901
C	3.847840	-1.736396	3.182285
C	3.921331	1.729416	-2.648285
C	-6.064250	0.970106	-3.631931
H	-2.624863	0.297122	-1.798087
H	1.003779	-0.842452	1.907657
H	-4.794809	0.257434	2.727864
H	-4.882492	-1.451223	2.334907
H	-3.691712	-0.880282	3.507151
H	5.296786	-0.826074	1.873383
H	5.080624	-2.553760	1.611929
H	5.820143	0.755187	-2.364907
H	5.358976	1.825852	-1.041508
H	-6.861546	-0.284845	-2.074254
H	-6.779555	1.431099	-1.653414
H	3.112152	-2.540998	3.177239
H	3.348368	-0.802950	3.442681
H	4.578309	-1.956147	3.961424
H	3.502673	1.006530	-3.348163
H	4.378640	2.530813	-3.229196
H	3.109965	2.169335	-2.067654
H	-7.037919	1.128814	-4.094652
H	-5.485603	1.885781	-3.752564
H	-5.565842	0.166087	-4.173267

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	1.915178
P2	O5	1.586646
P2	O3	1.630628
P2	O4	1.585527
O3	C15	1.348548
O4	C19	1.449180
O5	C20	1.446543
O6	C18	1.322229
O6	C21	1.440398
O7	C18	1.209135
N8	C13	1.336276
N8	C11	1.382493
N8	N10	1.337755
N9	C11	1.337551
N9	C14	1.308838
N10	C15	1.315902
C11	C16	1.378799
C12	C13	1.370275
C12	C14	1.438431
C12	C18	1.480811
C13	H25	1.080023
C14	C17	1.492646
C15	C16	1.399957
C16	H26	1.076487
C17	H29	1.086976
C17	H28	1.089356
C17	H27	1.089344
C19	H30	1.091854
C19	H31	1.088864
C19	C22	1.506057
C20	H33	1.091268
C20	C23	1.508237
C20	H32	1.088003
C21	C24	1.506390
C21	H35	1.091347
C21	H34	1.091258
C22	H38	1.090382
C22	H37	1.090229
C22	H36	1.090251
C23	H40	1.090333
C23	H41	1.090402
C23	H39	1.089802
C24	H43	1.089883
C24	H44	1.089909
C24	H42	1.089647

Solvation input


CPCM Dielectric	-0.03531632Eh
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	-1825.70698903	Eh
Nuclear Repulsion	2448.43513318	Eh
Electronic Energy	-4274.14212222	Eh
One Electron Energy	-7373.70118725	Eh
Two Electron Energy	3099.55906504	Eh
Potential Energy	-3645.39913550	Eh
Kinetic Energy	1819.69214647	Eh
Virial Ratio	2.00330542
Dispersion correction	-0.019805499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06258	6.29062	0.22804
y	1.14492	-1.31745	-0.17254
z	-4.96146	3.75420	-1.20726
μ [Debye]			3.15352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70698903	Eh
Final Single Point Energy	-1825.72679453
CPCM Dielectric	-0.03531632	Eh
Nuclear Repulsion	2448.43513318	Eh
Dispersion correction	-0.019805499	Eh

Report data

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