oryzalin_CONF9_gas

Title:	oryzalin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378403
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
oryzalin_CONF9_gas
S	-3.849776	-0.173809	0.035682
O	-4.185469	-1.579529	0.100944
O	-4.332638	0.799821	0.990947
O	0.453386	-3.232966	-0.811030
O	1.352778	2.073882	2.007876
O	1.527008	-1.814949	-2.009069
O	0.046514	3.374512	0.911622
N	2.112754	0.203107	-0.012660
N	0.746865	-2.110362	-1.139698
N	0.500654	2.290831	1.184758
N	-4.250958	0.366804	-1.480066
C	2.970261	-0.847122	0.519202
C	2.781445	1.379190	-0.543390
C	0.751981	0.110651	-0.004680
C	2.421412	-1.536185	1.762085
C	3.649331	1.061590	-1.757867
C	0.049301	-1.017588	-0.467646
C	-0.075310	1.138195	0.492394
C	-2.077451	-0.066575	0.030290
C	-1.324539	-1.140845	-0.404500
C	-1.453611	1.087528	0.468598
C	3.441958	-2.510969	2.332852
C	4.313814	2.317921	-2.301764
H	3.900898	-0.348157	0.803746
H	3.250930	-1.586903	-0.238040
H	2.032635	2.111893	-0.851360
H	3.389646	1.851974	0.235976
H	2.165660	-0.775667	2.502909
H	1.500736	-2.082308	1.546252
H	4.416790	0.331652	-1.489351
H	3.032554	0.591579	-2.525757
H	-1.802283	-2.054617	-0.732752
H	-2.034039	1.914524	0.855819
H	3.705129	-3.282027	1.607598
H	4.361235	-2.001845	2.626173
H	3.049200	-3.013178	3.215727
H	4.942473	2.797649	-1.549855
H	4.946243	2.087490	-3.158139
H	3.575146	3.051651	-2.628222
H	-4.758225	1.240393	-1.477647
H	-4.677024	-0.340930	-2.061583

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	C19	1.775574
S1	O2	1.446720
S1	N11	1.658524
S1	O3	1.446942
O4	N9	1.205982
O5	N10	1.204452
O6	N9	1.204864
O7	N10	1.206321
N8	C12	1.456426
N8	C13	1.453270
N8	C14	1.363934
N9	C17	1.460275
N10	C18	1.462762
N11	H40	1.010190
N11	H41	1.010238
C12	C15	1.523418
C12	H25	1.095202
C12	H24	1.093625
C13	C16	1.526123
C13	H27	1.095831
C13	H26	1.091978
C14	C18	1.409730
C14	C17	1.407487
C15	C22	1.522331
C15	H28	1.092070
C15	H29	1.092007
C16	H30	1.092659
C16	C23	1.521752
C16	H31	1.091320
C17	C20	1.380803
C18	C21	1.379437
C19	C20	1.382018
C19	C21	1.383201
C20	H32	1.082113
C21	H33	1.082016
C22	H35	1.091015
C22	H36	1.089009
C22	H34	1.090772
C23	H38	1.089240
C23	H39	1.091130
C23	H37	1.091200

Total SCF energy

	Value	Units
Total Energy	-1536.57501205	Eh
Nuclear Repulsion	2313.70806991	Eh
Electronic Energy	-3850.28308195	Eh
One Electron Energy	-6702.27343176	Eh
Two Electron Energy	2851.99034980	Eh
Potential Energy	-3067.77451944	Eh
Kinetic Energy	1531.19950740	Eh
Virial Ratio	2.00351065
Dispersion correction	-0.023424681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.73124	-32.26975	0.46149
y	0.51144	-0.11044	0.40100
z	-3.01112	1.85251	-1.15861
μ [Debye]			3.32979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57501205	Eh
Final Single Point Energy	-1536.59843673
Nuclear Repulsion	2313.70806991	Eh
Dispersion correction	-0.023424681	Eh

Report data

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