bitertanol_RS_CONF61_water

Title:	bitertanol_RS_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438627
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF61_water
O	4.004209	0.080364	1.272967
O	1.368866	0.487208	0.561616
N	2.193290	-1.602336	-0.026102
N	2.286269	-2.487263	-1.022320
N	2.039495	-3.535481	0.943459
C	3.917449	1.824117	-0.473121
C	3.670400	0.350709	-0.067219
C	2.253640	-0.171610	-0.288180
C	3.316520	2.835250	0.503310
C	5.437045	2.029984	-0.507189
C	3.369257	2.074467	-1.878711
C	0.026849	0.393899	0.343735
C	2.048862	-2.237851	1.137004
C	-0.563587	-0.396198	-0.634626
C	-0.772268	1.160128	1.186991
C	2.190863	-3.628174	-0.390882
C	-2.765708	0.329861	0.090510
C	-1.946748	-0.420034	-0.748411
C	-2.147581	1.127607	1.056565
C	-4.235647	0.270392	-0.025988
C	-4.878681	-0.940496	-0.290549
C	-5.017209	1.416158	0.133826
C	-6.260393	-1.004459	-0.391088
C	-6.399327	1.352188	0.033145
C	-7.027186	0.141701	-0.229021
H	4.285156	-0.258835	-0.746279
H	1.984838	-0.049709	-1.340471
H	2.227489	2.830286	0.500983
H	3.652496	2.662163	1.526133
H	3.633821	3.842703	0.226433
H	5.898559	1.904818	0.474771
H	5.676027	3.041641	-0.839519
H	5.922045	1.334746	-1.196114
H	2.277988	2.084583	-1.906544
H	3.717467	1.325330	-2.594251
H	3.701826	3.047509	-2.244026
H	4.962265	0.074523	1.355050
H	1.942935	-1.740459	2.086643
H	0.012977	-1.001229	-1.320172
H	-0.312632	1.773492	1.951492
H	2.227831	-4.568687	-0.917382
H	-2.384352	-1.034318	-1.524851
H	-2.747460	1.717719	1.737739
H	-4.296881	-1.847422	-0.398547
H	-4.542820	2.371802	0.319906
H	-6.738778	-1.955024	-0.587793
H	-6.986423	2.253108	0.154096
H	-8.105324	0.091641	-0.304129

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.407343
O1	H37	0.961584
O2	C12	1.362787
O2	C8	1.392487
N3	C8	1.455783
N3	C13	1.333250
N3	N4	1.335736
N4	C16	1.307476
N5	C13	1.312018
N5	C16	1.346094
C6	C9	1.528700
C6	C10	1.533856
C6	C11	1.529337
C6	C7	1.548135
C7	C8	1.526057
C7	H26	1.100269
C8	H27	1.092900
C9	H30	1.091926
C9	H28	1.089045
C9	H29	1.090415
C10	H33	1.092336
C10	H32	1.091332
C10	H31	1.092203
C11	H36	1.091269
C11	H34	1.091671
C11	H35	1.092911
C12	C15	1.391681
C12	C14	1.389265
C13	H38	1.077234
C14	H39	1.080954
C14	C18	1.388038
C15	H40	1.082563
C15	C19	1.381866
C16	H41	1.078487
C17	C20	1.475747
C17	C19	1.397048
C17	C18	1.391699
C18	H42	1.082451
C19	H43	1.082629
C20	C22	1.396123
C20	C21	1.396329
C21	H44	1.082899
C21	C23	1.386841
C22	H45	1.083017
C22	C24	1.387256
C23	C25	1.388496
C23	H46	1.082182
C24	H47	1.082113
C24	C25	1.388602
C25	H48	1.081910

Solvation input


CPCM Dielectric	-0.03444155Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77533677	Eh
Nuclear Repulsion	2142.61155512	Eh
Electronic Energy	-3233.38689189	Eh
One Electron Energy	-5738.31058196	Eh
Two Electron Energy	2504.92369007	Eh
Potential Energy	-2176.80651190	Eh
Kinetic Energy	1086.03117513	Eh
Virial Ratio	2.00436835
Dispersion correction	-0.024155304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.88869	-14.10308	0.78561
y	16.85735	-15.32673	1.53062
z	-5.53243	4.82182	-0.71061
μ [Debye]			4.73139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77533677	Eh
Final Single Point Energy	-1090.79949208
CPCM Dielectric	-0.03444155	Eh
Nuclear Repulsion	2142.61155512	Eh
Dispersion correction	-0.024155304	Eh

Report data

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