bitertanol_RR_CONF53_water

Title:	bitertanol_RR_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210539
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF53_water
O	-4.587524	0.504326	-0.189473
O	-1.267853	-0.747253	-0.491481
N	-2.141410	1.375113	-0.827417
N	-2.097124	2.591466	-0.278629
N	-2.143157	2.737959	-2.516140
C	-3.941117	-1.444380	1.037684
C	-3.600335	-0.496251	-0.132632
C	-2.208271	0.170345	-0.020459
C	-5.260728	-2.144963	0.699683
C	-2.868527	-2.520327	1.220938
C	-4.106399	-0.676959	2.351233
C	0.057867	-0.566225	-0.240437
C	-2.176147	1.477490	-2.158340
C	0.899339	-1.558472	-0.735309
C	0.596921	0.509633	0.453518
C	-2.099808	3.371251	-1.327854
C	2.833411	-0.387311	0.133908
C	2.264850	-1.465778	-0.548996
C	1.971735	0.585946	0.632016
C	4.295098	-0.273636	0.304212
C	4.843937	0.275259	1.465142
C	5.165142	-0.701029	-0.701149
C	6.217465	0.398127	1.613117
C	6.538744	-0.580987	-0.552040
C	7.071555	-0.028766	0.605002
H	-3.594468	-1.089230	-1.058119
H	-2.007012	0.488901	1.006289
H	-6.089722	-1.443877	0.606984
H	-5.186265	-2.703304	-0.236563
H	-5.520132	-2.858169	1.484354
H	-1.921738	-2.124126	1.588980
H	-2.671619	-3.066038	0.296523
H	-3.212679	-3.246875	1.959573
H	-3.196347	-0.152186	2.650303
H	-4.343801	-1.374586	3.156853
H	-4.914939	0.052537	2.307148
H	-4.700095	0.787200	-1.101740
H	-2.213239	0.629050	-2.823608
H	0.478761	-2.405372	-1.262232
H	-0.014303	1.309200	0.847700
H	-2.059459	4.444551	-1.233007
H	2.893825	-2.259661	-0.930937
H	2.370057	1.447787	1.152007
H	4.194761	0.595423	2.270516
H	4.767795	-1.111980	-1.620862
H	6.621405	0.823020	2.522726
H	7.193560	-0.911318	-1.347715
H	8.143023	0.068295	0.719881

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	1.406744
O1	H37	0.961728
O2	C8	1.395791
O2	C12	1.361370
N3	C8	1.451591
N3	C13	1.335307
N3	N4	1.335157
N4	C16	1.307266
N5	C16	1.347205
N5	C13	1.310684
C6	C7	1.544254
C6	C9	1.531808
C6	C10	1.530259
C6	C11	1.530250
C7	C8	1.547506
C7	H26	1.099175
C8	H27	1.093707
C9	H29	1.092633
C9	H30	1.091633
C9	H28	1.089654
C10	H33	1.091739
C10	H32	1.091383
C10	H31	1.090339
C11	H34	1.092256
C11	H35	1.091818
C11	H36	1.089883
C12	C14	1.391951
C12	C15	1.389109
C13	H38	1.078799
C14	C18	1.381277
C14	H39	1.082485
C15	C19	1.388452
C15	H40	1.080871
C16	H41	1.078238
C17	C20	1.475959
C17	C18	1.397394
C17	C19	1.392058
C18	H42	1.082469
C19	H43	1.082507
C20	C22	1.396564
C20	C21	1.396520
C21	C23	1.386929
C21	H44	1.082849
C22	C24	1.386876
C22	H45	1.082884
C23	C25	1.388526
C23	H46	1.082169
C24	C25	1.388374
C24	H47	1.082128
C25	H48	1.081971

Solvation input


CPCM Dielectric	-0.03534436Eh
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	-1090.77421087	Eh
Nuclear Repulsion	2135.50897481	Eh
Electronic Energy	-3226.28318568	Eh
One Electron Energy	-5723.62254335	Eh
Two Electron Energy	2497.33935767	Eh
Potential Energy	-2176.79304857	Eh
Kinetic Energy	1086.01883769	Eh
Virial Ratio	2.00437872
Dispersion correction	-0.024191644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.17471	14.25336	0.07866
y	-13.39173	11.96011	-1.43162
z	10.33439	-10.33783	-0.00343
μ [Debye]			3.64438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77421087	Eh
Final Single Point Energy	-1090.79840252
CPCM Dielectric	-0.03534436	Eh
Nuclear Repulsion	2135.50897481	Eh
Dispersion correction	-0.024191644	Eh

Report data

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